N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

C104H89F18N25O5 — CID 165041838

About N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 165041838) has the molecular formula C104H89F18N25O5 and a molecular weight of 2110.99 g/mol. Its IUPAC name is N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
• PubChem CID: 165041838
• Molecular Formula: C104H89F18N25O5
• Molecular Weight: 2110.99 g/mol
• Exact Mass: 2109.72
• IUPAC Name: N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
• SMILES: C#Cc1cccc2c1CCCC2Nc1ncnc2[nH]c(C(F)(F)F)cc12.CC(=O)N1CCC(Nc2ncnc3[nH]c(C(F)(F)F)cc23)c2ccccc21.COc1ccc2c(c1)[C@@H](Nc1ncnc3[nH]c(C(F)(F)F)cc13)CCC2.OC1CCc2ccccc2C1Nc1ncnc2[nH]c(C(F)(F)F)cc12.O[C@@H]1Cc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.O[C@H]1Cc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
• InChI: InChI=1S/C19H15F3N4.C18H16F3N5O.C18H17F3N4O.C17H15F3N4O.2C16H13F3N4O/c1-2-11-5-3-7-13-12(11)6-4-8-15(13)25-17-14-9-16(19(20,21)22)26-18(14)24-10-23-17;1-10(27)26-7-6-13(11-4-2-3-5-14(11)26)24-16-12-8-15(18(19,20)21)25-17(12)23-9-22-16;1-26-11-6-5-10-3-2-4-14(12(10)7-11)24-16-13-8-15(18(19,20)21)25-17(13)23-9-22-16;18-17(19,20)13-7-11-15(23-13)21-8-22-16(11)24-14-10-4-2-1-3-9(10)5-6-12(14)25;2*17-16(18,19)12-6-10-14(22-12)20-7-21-15(10)23-13-9-4-2-1-3-8(9)5-11(13)24/h1,3,5,7,9-10,15H,4,6,8H2,(H2,23,24,25,26);2-5,8-9,13H,6-7H2,1H3,(H2,22,23,24,25);5-9,14H,2-4H2,1H3,(H2,22,23,24,25);1-4,7-8,12,14,25H,5-6H2,(H2,21,22,23,24);2*1-4,6-7,11,13,24H,5H2,(H2,20,21,22,23)/t;;14-;;2*11-,13-/m..0.10/s1
• InChIKey: OGFJUCPOSNPRRV-ZUSCUSPBSA-N
• XLogP: 22.34
• TPSA: 411.83 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2110.99
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?

The IUPAC name of N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 165041838) is N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

What is the SMILES notation for N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?

The canonical SMILES for N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is C#Cc1cccc2c1CCCC2Nc1ncnc2[nH]c(C(F)(F)F)cc12.CC(=O)N1CCC(Nc2ncnc3[nH]c(C(F)(F)F)cc23)c2ccccc21.COc1ccc2c(c1)[C@@H](Nc1ncnc3[nH]c(C(F)(F)F)cc13)CCC2.OC1CCc2ccccc2C1Nc1ncnc2[nH]c(C(F)(F)F)cc12.O[C@@H]1Cc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.O[C@H]1Cc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.

What is the InChIKey of N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?

The InChIKey is OGFJUCPOSNPRRV-ZUSCUSPBSA-N. The full InChI is InChI=1S/C19H15F3N4.C18H16F3N5O.C18H17F3N4O.C17H15F3N4O.2C16H13F3N4O/c1-2-11-5-3-7-13-12(11)6-4-8-15(13)25-17-14-9-16(19(20,21)22)26-18(14)24-10-23-17;1-10(27)26-7-6-13(11-4-2-3-5-14(11)26)24-16-12-8-15(18(19,20)21)25-17(12)23-9-22-16;1-26-11-6-5-10-3-2-4-14(12(10)7-11)24-16-13-8-15(18(19,20)21)25-17(13)23-9-22-16;18-17(19,20)13-7-11-15(23-13)21-8-22-16(11)24-14-10-4-2-1-3-9(10)5-6-12(14)25;2*17-16(18,19)12-6-10-14(22-12)20-7-21-15(10)23-13-9-4-2-1-3-8(9)5-11(13)24/h1,3,5,7,9-10,15H,4,6,8H2,(H2,23,24,25,26);2-5,8-9,13H,6-7H2,1H3,(H2,22,23,24,25);5-9,14H,2-4H2,1H3,(H2,22,23,24,25);1-4,7-8,12,14,25H,5-6H2,(H2,21,22,23,24);2*1-4,6-7,11,13,24H,5H2,(H2,20,21,22,23)/t;;14-;;2*11-,13-/m..0.10/s1.

What are the key properties of N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?

N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 2110.99 g/mol, XLogP of 22.34, 13 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethynyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(1R,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 165041838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).