N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C30H33ClF2N6O2S — CID 162391259

IUPACN-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CC[C@H](NC[C@@H](C)F)CC3)c21
InChIInChI=1S/C30H33ClF2N6O2S/c1-17(2)39-29-22(19-8-11-21(12-9-19)35-15-18(3)32)16-36-30(34)27(29)28(37-39)20-10-13-25(24(33)14-20)38-42(40,41)26-7-5-4-6-23(26)31/h4-8,10,13-14,16-18,21,35,38H,9,11-12,15H2,1-3H3,(H2,34,36)/t18-,21+/m1/s1
InChIKeyPMNBWPLAMPCSKF-NQIIRXRSSA-N
MW615.15 g/mol
LogP6.74
Rot. Bonds9

About N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 162391259) has the molecular formula C30H33ClF2N6O2S and a molecular weight of 615.15 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID162391259
Molecular FormulaC30H33ClF2N6O2S
Molecular Weight615.15 g/mol
Exact Mass614.20
IUPAC NameN-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CC[C@H](NC[C@@H](C)F)CC3)c21
InChIInChI=1S/C30H33ClF2N6O2S/c1-17(2)39-29-22(19-8-11-21(12-9-19)35-15-18(3)32)16-36-30(34)27(29)28(37-39)20-10-13-25(24(33)14-20)38-42(40,41)26-7-5-4-6-23(26)31/h4-8,10,13-14,16-18,21,35,38H,9,11-12,15H2,1-3H3,(H2,34,36)/t18-,21+/m1/s1
InChIKeyPMNBWPLAMPCSKF-NQIIRXRSSA-N
XLogP6.74
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.15
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391241
N-[4-[4-amino-7-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391302
N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391293
tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate
CID 164769307
N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 164769266
N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 167068330
N-[4-[4-amino-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
CID 162391307
N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
CID 169294852
N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
CID 164769241
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 59981322
N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 175200278
N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 158141993

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 162391259) is N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is CC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CC[C@H](NC[C@@H](C)F)CC3)c21.
What is the InChIKey of N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is PMNBWPLAMPCSKF-NQIIRXRSSA-N. The full InChI is InChI=1S/C30H33ClF2N6O2S/c1-17(2)39-29-22(19-8-11-21(12-9-19)35-15-18(3)32)16-36-30(34)27(29)28(37-39)20-10-13-25(24(33)14-20)38-42(40,41)26-7-5-4-6-23(26)31/h4-8,10,13-14,16-18,21,35,38H,9,11-12,15H2,1-3H3,(H2,34,36)/t18-,21+/m1/s1.
What are the key properties of N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 615.15 g/mol, XLogP of 6.74, 9 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-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 162391259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).