1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea

C24H26F2N6O3 — CID 162593835

About 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea

1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea (PubChem CID 162593835) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea
• PubChem CID: 162593835
• Molecular Formula: C24H26F2N6O3
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.20
• IUPAC Name: 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea
• SMILES: N#CC1CCC(Oc2n[nH]c3cc(NC(=O)N[C@H](CCOC(F)F)c4ccccc4)ncc23)CC1
• InChI: InChI=1S/C24H26F2N6O3/c25-23(26)34-11-10-19(16-4-2-1-3-5-16)29-24(33)30-21-12-20-18(14-28-21)22(32-31-20)35-17-8-6-15(13-27)7-9-17/h1-5,12,14-15,17,19,23H,6-11H2,(H,31,32)(H2,28,29,30,33)/t15?,17?,19-/m1/s1
• InChIKey: JKYNPHVURNSZQI-GXOAENINSA-N
• XLogP: 4.91
• TPSA: 124.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea?

The IUPAC name of 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea (CID 162593835) is 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea.

What is the SMILES notation for 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea?

The canonical SMILES for 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea is N#CC1CCC(Oc2n[nH]c3cc(NC(=O)N[C@H](CCOC(F)F)c4ccccc4)ncc23)CC1.

What is the InChIKey of 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea?

The InChIKey is JKYNPHVURNSZQI-GXOAENINSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c25-23(26)34-11-10-19(16-4-2-1-3-5-16)29-24(33)30-21-12-20-18(14-28-21)22(32-31-20)35-17-8-6-15(13-27)7-9-17/h1-5,12,14-15,17,19,23H,6-11H2,(H,31,32)(H2,28,29,30,33)/t15?,17?,19-/m1/s1.

What are the key properties of 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea?

1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea has a molecular weight of 484.51 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-cyanocyclohexyl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-3-(difluoromethoxy)-1-phenylpropyl]urea is sourced from PubChem (CID 162593835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).