N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide

C30H33ClF2N6O3S — CID 164769174

IUPACN-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
SMILESCCn1nc(-c2cc(F)c(NS(=O)(=O)Cc3ccccc3Cl)cc2F)c2c(N)ncc(C3CCC(NC4COC4)CC3)c21
InChIInChI=1S/C30H33ClF2N6O3S/c1-2-39-29-22(17-7-9-19(10-8-17)36-20-14-42-15-20)13-35-30(34)27(29)28(37-39)21-11-25(33)26(12-24(21)32)38-43(40,41)16-18-5-3-4-6-23(18)31/h3-6,11-13,17,19-20,36,38H,2,7-10,14-16H2,1H3,(H2,34,35)
InChIKeyMRLCZJOAKDKWDM-UHFFFAOYSA-N
MW631.15 g/mol
LogP5.59
Rot. Bonds9

About N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide

N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide (PubChem CID 164769174) has the molecular formula C30H33ClF2N6O3S and a molecular weight of 631.15 g/mol. Its IUPAC name is N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
PubChem CID164769174
Molecular FormulaC30H33ClF2N6O3S
Molecular Weight631.15 g/mol
Exact Mass630.20
IUPAC NameN-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
SMILESCCn1nc(-c2cc(F)c(NS(=O)(=O)Cc3ccccc3Cl)cc2F)c2c(N)ncc(C3CCC(NC4COC4)CC3)c21
InChIInChI=1S/C30H33ClF2N6O3S/c1-2-39-29-22(17-7-9-19(10-8-17)36-20-14-42-15-20)13-35-30(34)27(29)28(37-39)21-11-25(33)26(12-24(21)32)38-43(40,41)16-18-5-3-4-6-23(18)31/h3-6,11-13,17,19-20,36,38H,2,7-10,14-16H2,1H3,(H2,34,35)
InChIKeyMRLCZJOAKDKWDM-UHFFFAOYSA-N
XLogP5.59
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.15
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The IUPAC name of N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide (CID 164769174) is N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide is CCn1nc(-c2cc(F)c(NS(=O)(=O)Cc3ccccc3Cl)cc2F)c2c(N)ncc(C3CCC(NC4COC4)CC3)c21.
What is the InChIKey of N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The InChIKey is MRLCZJOAKDKWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O3S/c1-2-39-29-22(17-7-9-19(10-8-17)36-20-14-42-15-20)13-35-30(34)27(29)28(37-39)21-11-25(33)26(12-24(21)32)38-43(40,41)16-18-5-3-4-6-23(18)31/h3-6,11-13,17,19-20,36,38H,2,7-10,14-16H2,1H3,(H2,34,35).
What are the key properties of N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide has a molecular weight of 631.15 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-ethyl-7-[4-(oxetan-3-ylamino)cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(2-chlorophenyl)methanesulfonamide is sourced from PubChem (CID 164769174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).