4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide

C27H38N6O4S — CID 50996201

IUPAC4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CCC(NS(C)(=O)=O)CC3)c2)c2c1C(=O)N(CC1CC1)C(C)(C)C2
InChIInChI=1S/C27H38N6O4S/c1-16-24-23(14-27(2,3)32(26(24)35)15-17-5-6-17)33(30-16)20-11-12-21(25(28)34)22(13-20)29-18-7-9-19(10-8-18)31-38(4,36)37/h11-13,17-19,29,31H,5-10,14-15H2,1-4H3,(H2,28,34)
InChIKeyFAWXUKYDCKYTOM-UHFFFAOYSA-N
MW542.71 g/mol
LogP2.74
Rot. Bonds8

About 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide

4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide (PubChem CID 50996201) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide.

Molecular Properties

Compound Name4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide
PubChem CID50996201
Molecular FormulaC27H38N6O4S
Molecular Weight542.71 g/mol
Exact Mass542.27
IUPAC Name4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CCC(NS(C)(=O)=O)CC3)c2)c2c1C(=O)N(CC1CC1)C(C)(C)C2
InChIInChI=1S/C27H38N6O4S/c1-16-24-23(14-27(2,3)32(26(24)35)15-17-5-6-17)33(30-16)20-11-12-21(25(28)34)22(13-20)29-18-7-9-19(10-8-18)31-38(4,36)37/h11-13,17-19,29,31H,5-10,14-15H2,1-4H3,(H2,28,34)
InChIKeyFAWXUKYDCKYTOM-UHFFFAOYSA-N
XLogP2.74
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide?
The IUPAC name of 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide (CID 50996201) is 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide.
What is the SMILES notation for 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide?
The canonical SMILES for 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC3CCC(NS(C)(=O)=O)CC3)c2)c2c1C(=O)N(CC1CC1)C(C)(C)C2.
What is the InChIKey of 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide?
The InChIKey is FAWXUKYDCKYTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4S/c1-16-24-23(14-27(2,3)32(26(24)35)15-17-5-6-17)33(30-16)20-11-12-21(25(28)34)22(13-20)29-18-7-9-19(10-8-18)31-38(4,36)37/h11-13,17-19,29,31H,5-10,14-15H2,1-4H3,(H2,28,34).
What are the key properties of 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide?
4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide has a molecular weight of 542.71 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethyl)-3,6,6-trimethyl-4-oxo-7H-pyrazolo[4,5-c]pyridin-1-yl]-2-[[4-(methanesulfonamido)cyclohexyl]amino]benzamide is sourced from PubChem (CID 50996201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).