N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide

C30H31ClF2N6O3S — CID 158226218

IUPACN-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide
SMILESCC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2F)c2c(N)ncc(C3=CCC(NC4COC4)CC3)c21
InChIInChI=1S/C30H31ClF2N6O3S/c1-16(2)39-29-21(17-7-9-18(10-8-17)36-19-14-42-15-19)13-35-30(34)27(29)28(37-39)20-11-24(33)25(12-23(20)32)38-43(40,41)26-6-4-3-5-22(26)31/h3-7,11-13,16,18-19,36,38H,8-10,14-15H2,1-2H3,(H2,34,35)
InChIKeyGDVHJGZRKALGMY-UHFFFAOYSA-N
MW629.13 g/mol
LogP5.92
Rot. Bonds8

About N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 158226218) has the molecular formula C30H31ClF2N6O3S and a molecular weight of 629.13 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID158226218
Molecular FormulaC30H31ClF2N6O3S
Molecular Weight629.13 g/mol
Exact Mass628.18
IUPAC NameN-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide
SMILESCC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2F)c2c(N)ncc(C3=CCC(NC4COC4)CC3)c21
InChIInChI=1S/C30H31ClF2N6O3S/c1-16(2)39-29-21(17-7-9-18(10-8-17)36-19-14-42-15-19)13-35-30(34)27(29)28(37-39)20-11-24(33)25(12-23(20)32)38-43(40,41)26-6-4-3-5-22(26)31/h3-7,11-13,16,18-19,36,38H,8-10,14-15H2,1-2H3,(H2,34,35)
InChIKeyGDVHJGZRKALGMY-UHFFFAOYSA-N
XLogP5.92
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide 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 N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide (CID 158226218) is N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide is CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2F)c2c(N)ncc(C3=CCC(NC4COC4)CC3)c21.
What is the InChIKey of N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is GDVHJGZRKALGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N6O3S/c1-16(2)39-29-21(17-7-9-18(10-8-17)36-19-14-42-15-19)13-35-30(34)27(29)28(37-39)20-11-24(33)25(12-23(20)32)38-43(40,41)26-6-4-3-5-22(26)31/h3-7,11-13,16,18-19,36,38H,8-10,14-15H2,1-2H3,(H2,34,35).
What are the key properties of N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 629.13 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 158226218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).