1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone

C45H46F6N14O4 — CID 167656456

About 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone

1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone (PubChem CID 167656456) has the molecular formula C45H46F6N14O4 and a molecular weight of 960.94 g/mol. Its IUPAC name is 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 167656456
• Molecular Formula: C45H46F6N14O4
• Molecular Weight: 960.94 g/mol
• Exact Mass: 960.37
• IUPAC Name: 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(O)(c2ccc(-n3cc(-c4ccnc(N)c4N)cn3)nc2)C(F)(F)F)CC1.CC(=O)N1CCC(C(O)(c2ccc(-n3cc(-c4ccnc5nc[nH]c45)cn3)nc2)C(F)(F)F)CC1
• InChI: InChI=1S/C23H22F3N7O2.C22H24F3N7O2/c1-14(34)32-8-5-16(6-9-32)22(35,23(24,25)26)17-2-3-19(28-11-17)33-12-15(10-31-33)18-4-7-27-21-20(18)29-13-30-21;1-13(33)31-8-5-15(6-9-31)21(34,22(23,24)25)16-2-3-18(29-11-16)32-12-14(10-30-32)17-4-7-28-20(27)19(17)26/h2-4,7,10-13,16,35H,5-6,8-9H2,1H3,(H,27,29,30);2-4,7,10-12,15,34H,5-6,8-9,26H2,1H3,(H2,27,28)
• InChIKey: RIHKYCFXGZPRMP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 249.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.94
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone (CID 167656456) is 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccc(-n3cc(-c4ccnc(N)c4N)cn3)nc2)C(F)(F)F)CC1.CC(=O)N1CCC(C(O)(c2ccc(-n3cc(-c4ccnc5nc[nH]c45)cn3)nc2)C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone?

The InChIKey is RIHKYCFXGZPRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2.C22H24F3N7O2/c1-14(34)32-8-5-16(6-9-32)22(35,23(24,25)26)17-2-3-19(28-11-17)33-12-15(10-31-33)18-4-7-27-21-20(18)29-13-30-21;1-13(33)31-8-5-15(6-9-31)21(34,22(23,24)25)16-2-3-18(29-11-16)32-12-14(10-30-32)17-4-7-28-20(27)19(17)26/h2-4,7,10-13,16,35H,5-6,8-9H2,1H3,(H,27,29,30);2-4,7,10-12,15,34H,5-6,8-9,26H2,1H3,(H2,27,28).

What are the key properties of 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone?

1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 960.94 g/mol, XLogP of 5.72, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[2,2,2-trifluoro-1-hydroxy-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167656456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).