1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one

C76H86F11N17O6 — CID 167586498

About 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one

1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (PubChem CID 167586498) has the molecular formula C76H86F11N17O6 and a molecular weight of 1542.61 g/mol. Its IUPAC name is 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• PubChem CID: 167586498
• Molecular Formula: C76H86F11N17O6
• Molecular Weight: 1542.61 g/mol
• Exact Mass: 1541.68
• IUPAC Name: 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCC(Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)nc4)C4CC4)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)nc4)C4CC4)ncnc32)[C@@H](O)C1
• InChI: InChI=1S/C26H29F4N5O2.C25H28F4N6O2.C25H29F3N6O2/c1-16(36)10-33-9-8-18(22(37)14-33)12-34-13-21(27)23-24(34)31-15-32-25(23)35(20-6-7-20)11-17-2-4-19(5-3-17)26(28,29)30;1-15(36)9-33-7-6-17(20(37)13-33)11-34-12-19(26)22-23(34)31-14-32-24(22)35(18-3-4-18)10-16-2-5-21(30-8-16)25(27,28)29;1-16(35)11-32-8-6-18(21(36)14-32)13-33-9-7-20-23(33)30-15-31-24(20)34(19-3-4-19)12-17-2-5-22(29-10-17)25(26,27)28/h2-5,13,15,18,20,22,37H,6-12,14H2,1H3;2,5,8,12,14,17-18,20,37H,3-4,6-7,9-11,13H2,1H3;2,5,7,9-10,15,18-19,21,36H,3-4,6,8,11-14H2,1H3/t18?,22-;17?,20-;18?,21-/m000/s1
• InChIKey: HWHNDJLCDAOJBQ-VNBOSKTFSA-N
• XLogP: 10.74
• TPSA: 249.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.61
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The IUPAC name of 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (CID 167586498) is 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The canonical SMILES for 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is CC(=O)CN1CCC(Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)nc4)C4CC4)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)nc4)C4CC4)ncnc32)[C@@H](O)C1.

What is the InChIKey of 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The InChIKey is HWHNDJLCDAOJBQ-VNBOSKTFSA-N. The full InChI is InChI=1S/C26H29F4N5O2.C25H28F4N6O2.C25H29F3N6O2/c1-16(36)10-33-9-8-18(22(37)14-33)12-34-13-21(27)23-24(34)31-15-32-25(23)35(20-6-7-20)11-17-2-4-19(5-3-17)26(28,29)30;1-15(36)9-33-7-6-17(20(37)13-33)11-34-12-19(26)22-23(34)31-14-32-24(22)35(18-3-4-18)10-16-2-5-21(30-8-16)25(27,28)29;1-16(35)11-32-8-6-18(21(36)14-32)13-33-9-7-20-23(33)30-15-31-24(20)34(19-3-4-19)12-17-2-5-22(29-10-17)25(26,27)28/h2-5,13,15,18,20,22,37H,6-12,14H2,1H3;2,5,8,12,14,17-18,20,37H,3-4,6-7,9-11,13H2,1H3;2,5,7,9-10,15,18-19,21,36H,3-4,6,8,11-14H2,1H3/t18?,22-;17?,20-;18?,21-/m000/s1.

What are the key properties of 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one has a molecular weight of 1542.61 g/mol, XLogP of 10.74, 24 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 167586498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).