[4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C29H27ClF2N6O — CID 139296849

About [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296849) has the molecular formula C29H27ClF2N6O and a molecular weight of 549.03 g/mol. Its IUPAC name is [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296849
• Molecular Formula: C29H27ClF2N6O
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.19
• IUPAC Name: [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• SMILES: Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C3CC3)cc1Cl)CC2
• InChI: InChI=1S/C29H27ClF2N6O/c1-15-4-3-5-16(2)26(15)38-27(19-11-23(32)25(12-22(19)31)35-29(33)39)20-14-37(9-8-24(20)36-38)28-21(30)10-18(13-34-28)17-6-7-17/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,33,35,39)
• InChIKey: KHKFTTAZULZSFT-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The IUPAC name of [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296849) is [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

What is the SMILES notation for [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The canonical SMILES for [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C3CC3)cc1Cl)CC2.

What is the InChIKey of [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The InChIKey is KHKFTTAZULZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N6O/c1-15-4-3-5-16(2)26(15)38-27(19-11-23(32)25(12-22(19)31)35-29(33)39)20-14-37(9-8-24(20)36-38)28-21(30)10-18(13-34-28)17-6-7-17/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,33,35,39).

What are the key properties of [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

[4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 549.03 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(3-chloro-5-cyclopropyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).