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

C30H32ClFN6O3S — CID 162391302

IUPACN-[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
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CC[C@@H](NC4COC4)CC3)c21
InChIInChI=1S/C30H32ClFN6O3S/c1-17(2)38-29-22(18-7-10-20(11-8-18)35-21-15-41-16-21)14-34-30(33)27(29)28(36-38)19-9-12-25(24(32)13-19)37-42(39,40)26-6-4-3-5-23(26)31/h3-7,9,12-14,17,20-21,35,37H,8,10-11,15-16H2,1-2H3,(H2,33,34)/t20-/m1/s1
InChIKeyZZWDVCVWJGPNMD-HXUWFJFHSA-N
MW611.14 g/mol
LogP5.78
Rot. Bonds8

About 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

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 (PubChem CID 162391302) has the molecular formula C30H32ClFN6O3S and a molecular weight of 611.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162391302
Molecular FormulaC30H32ClFN6O3S
Molecular Weight611.14 g/mol
Exact Mass610.19
IUPAC NameN-[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
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CC[C@@H](NC4COC4)CC3)c21
InChIInChI=1S/C30H32ClFN6O3S/c1-17(2)38-29-22(18-7-10-20(11-8-18)35-21-15-41-16-21)14-34-30(33)27(29)28(36-38)19-9-12-25(24(32)13-19)37-42(39,40)26-6-4-3-5-23(26)31/h3-7,9,12-14,17,20-21,35,37H,8,10-11,15-16H2,1-2H3,(H2,33,34)/t20-/m1/s1
InChIKeyZZWDVCVWJGPNMD-HXUWFJFHSA-N
XLogP5.78
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CC[C@@H](NC4COC4)CC3)c21.
What is the InChIKey of 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?
The InChIKey is ZZWDVCVWJGPNMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H32ClFN6O3S/c1-17(2)38-29-22(18-7-10-20(11-8-18)35-21-15-41-16-21)14-34-30(33)27(29)28(36-38)19-9-12-25(24(32)13-19)37-42(39,40)26-6-4-3-5-23(26)31/h3-7,9,12-14,17,20-21,35,37H,8,10-11,15-16H2,1-2H3,(H2,33,34)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 611.14 g/mol, XLogP of 5.78, 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-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 162391302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).