4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide

C29H28F4N6O4 — CID 172605928

IUPAC4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(CCC(C)(C)O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1CC1(F)F
InChIInChI=1S/C29H28F4N6O4/c1-28(2,41)5-6-39-14-18(13-35-39)15-7-17(12-34)23-19(8-15)37-38(3)25(23)16-9-20(42-4)24(21(10-16)43-27(30)31)26(40)36-22-11-29(22,32)33/h7-10,13-14,22,27,41H,5-6,11H2,1-4H3,(H,36,40)/t22-/m1/s1
InChIKeyFPWOJFOLLDGMOB-JOCHJYFZSA-N
MW600.57 g/mol
LogP4.88
Rot. Bonds10

About 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide

4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide (PubChem CID 172605928) has the molecular formula C29H28F4N6O4 and a molecular weight of 600.57 g/mol. Its IUPAC name is 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide.

Molecular Properties

Compound Name4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide
PubChem CID172605928
Molecular FormulaC29H28F4N6O4
Molecular Weight600.57 g/mol
Exact Mass600.21
IUPAC Name4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(CCC(C)(C)O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1CC1(F)F
InChIInChI=1S/C29H28F4N6O4/c1-28(2,41)5-6-39-14-18(13-35-39)15-7-17(12-34)23-19(8-15)37-38(3)25(23)16-9-20(42-4)24(21(10-16)43-27(30)31)26(40)36-22-11-29(22,32)33/h7-10,13-14,22,27,41H,5-6,11H2,1-4H3,(H,36,40)/t22-/m1/s1
InChIKeyFPWOJFOLLDGMOB-JOCHJYFZSA-N
XLogP4.88
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide?
The IUPAC name of 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide (CID 172605928) is 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide.
What is the SMILES notation for 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide?
The canonical SMILES for 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide is COc1cc(-c2c3c(C#N)cc(-c4cnn(CCC(C)(C)O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1CC1(F)F.
What is the InChIKey of 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide?
The InChIKey is FPWOJFOLLDGMOB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28F4N6O4/c1-28(2,41)5-6-39-14-18(13-35-39)15-7-17(12-34)23-19(8-15)37-38(3)25(23)16-9-20(42-4)24(21(10-16)43-27(30)31)26(40)36-22-11-29(22,32)33/h7-10,13-14,22,27,41H,5-6,11H2,1-4H3,(H,36,40)/t22-/m1/s1.
What are the key properties of 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide?
4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide has a molecular weight of 600.57 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-6-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide is sourced from PubChem (CID 172605928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).