N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide

C31H35ClF2N6O2S — CID 158552926

IUPACN-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
SMILESCC(F)CNC1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)Cc5ccccc5Cl)c(F)c4)nn(C(C)C)c23)CC1
InChIInChI=1S/C31H35ClF2N6O2S/c1-18(2)40-30-24(20-8-11-23(12-9-20)36-15-19(3)33)16-37-31(35)28(30)29(38-40)21-10-13-27(26(34)14-21)39-43(41,42)17-22-6-4-5-7-25(22)32/h4-8,10,13-14,16,18-19,23,36,39H,9,11-12,15,17H2,1-3H3,(H2,35,37)
InChIKeyHPYCEZISQUARPR-UHFFFAOYSA-N
MW629.18 g/mol
LogP6.88
Rot. Bonds10

About N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide

N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide (PubChem CID 158552926) has the molecular formula C31H35ClF2N6O2S and a molecular weight of 629.18 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
PubChem CID158552926
Molecular FormulaC31H35ClF2N6O2S
Molecular Weight629.18 g/mol
Exact Mass628.22
IUPAC NameN-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
SMILESCC(F)CNC1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)Cc5ccccc5Cl)c(F)c4)nn(C(C)C)c23)CC1
InChIInChI=1S/C31H35ClF2N6O2S/c1-18(2)40-30-24(20-8-11-23(12-9-20)36-15-19(3)33)16-37-31(35)28(30)29(38-40)21-10-13-27(26(34)14-21)39-43(41,42)17-22-6-4-5-7-25(22)32/h4-8,10,13-14,16,18-19,23,36,39H,9,11-12,15,17H2,1-3H3,(H2,35,37)
InChIKeyHPYCEZISQUARPR-UHFFFAOYSA-N
XLogP6.88
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide (CID 158552926) is N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide is CC(F)CNC1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)Cc5ccccc5Cl)c(F)c4)nn(C(C)C)c23)CC1.
What is the InChIKey of N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The InChIKey is HPYCEZISQUARPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N6O2S/c1-18(2)40-30-24(20-8-11-23(12-9-20)36-15-19(3)33)16-37-31(35)28(30)29(38-40)21-10-13-27(26(34)14-21)39-43(41,42)17-22-6-4-5-7-25(22)32/h4-8,10,13-14,16,18-19,23,36,39H,9,11-12,15,17H2,1-3H3,(H2,35,37).
What are the key properties of N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide has a molecular weight of 629.18 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-(2-fluoropropylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide is sourced from PubChem (CID 158552926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).