1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one

C102H117F14N21O8 — CID 167630390

About 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one

1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one (PubChem CID 167630390) has the molecular formula C102H117F14N21O8 and a molecular weight of 2031.17 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
• PubChem CID: 167630390
• Molecular Formula: C102H117F14N21O8
• Molecular Weight: 2031.17 g/mol
• Exact Mass: 2029.92
• IUPAC Name: 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](F)C1.CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cn4)C4CC4)ncnc32)[C@@H](F)C1.CC(=O)CN1CC[C@@](O)(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@H](O)C1.CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2C[C@]1(O)CCN(CC(C)=O)C[C@H]1O
• InChI: InChI=1S/C26H29F4N5O.C26H30F3N5O3.C25H28F4N6O.C25H30F3N5O3/c1-17(36)12-33-10-8-19(23(27)15-33)14-34-11-9-22-24(34)31-16-32-25(22)35(21-6-7-21)13-18-2-4-20(5-3-18)26(28,29)30;1-17(35)12-32-11-9-25(37,22(36)14-32)15-33-10-8-21-23(33)30-16-31-24(21)34(20-6-7-20)13-18-2-4-19(5-3-18)26(27,28)29;1-16(36)11-33-8-6-17(22(26)14-33)12-34-9-7-21-23(34)31-15-32-24(21)35(20-4-5-20)13-19-3-2-18(10-30-19)25(27,28)29;1-3-32(13-18-4-6-19(7-5-18)25(26,27)28)22-20-8-10-33(23(20)30-16-29-22)15-24(36)9-11-31(12-17(2)34)14-21(24)35/h2-5,9,11,16,19,21,23H,6-8,10,12-15H2,1H3;2-5,8,10,16,20,22,36-37H,6-7,9,11-15H2,1H3;2-3,7,9-10,15,17,20,22H,4-6,8,11-14H2,1H3;4-8,10,16,21,35-36H,3,9,11-15H2,1-2H3/t19?,23-;22-,25-;17?,22-;21-,24-/m0101/s1
• InChIKey: NRZQKTNYRJJVBP-CCOUUVHBSA-N
• XLogP: 15.00
• TPSA: 310.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.17
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one?

The IUPAC name of 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one (CID 167630390) is 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one?

The canonical SMILES for 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one is CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](F)C1.CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cn4)C4CC4)ncnc32)[C@@H](F)C1.CC(=O)CN1CC[C@@](O)(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@H](O)C1.CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2C[C@]1(O)CCN(CC(C)=O)C[C@H]1O.

What is the InChIKey of 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one?

The InChIKey is NRZQKTNYRJJVBP-CCOUUVHBSA-N. The full InChI is InChI=1S/C26H29F4N5O.C26H30F3N5O3.C25H28F4N6O.C25H30F3N5O3/c1-17(36)12-33-10-8-19(23(27)15-33)14-34-11-9-22-24(34)31-16-32-25(22)35(21-6-7-21)13-18-2-4-20(5-3-18)26(28,29)30;1-17(35)12-32-11-9-25(37,22(36)14-32)15-33-10-8-21-23(33)30-16-31-24(21)34(20-6-7-20)13-18-2-4-19(5-3-18)26(27,28)29;1-16(36)11-33-8-6-17(22(26)14-33)12-34-9-7-21-23(34)31-15-32-24(21)35(20-4-5-20)13-19-3-2-18(10-30-19)25(27,28)29;1-3-32(13-18-4-6-19(7-5-18)25(26,27)28)22-20-8-10-33(23(20)30-16-29-22)15-24(36)9-11-31(12-17(2)34)14-21(24)35/h2-5,9,11,16,19,21,23H,6-8,10,12-15H2,1H3;2-5,8,10,16,20,22,36-37H,6-7,9,11-15H2,1H3;2-3,7,9-10,15,17,20,22H,4-6,8,11-14H2,1H3;4-8,10,16,21,35-36H,3,9,11-15H2,1-2H3/t19?,23-;22-,25-;17?,22-;21-,24-/m0101/s1.

What are the key properties of 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one?

1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one has a molecular weight of 2031.17 g/mol, XLogP of 15.00, 32 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 167630390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).