N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide

C29H30Cl2FN7O3S — CID 168934670

IUPACN-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
SMILESC[C@H]1c2nn(C)c(-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)c2CCN1C(=O)c1cc(F)cc(CCc2cn[nH]n2)c1Cl
InChIInChI=1S/C29H30Cl2FN7O3S/c1-16-26-23(27(38(2)35-26)18-10-19(13-20(30)11-18)29(7-8-29)36-43(3,41)42)6-9-39(16)28(40)24-14-21(32)12-17(25(24)31)4-5-22-15-33-37-34-22/h10-16,36H,4-9H2,1-3H3,(H,33,34,37)/t16-/m0/s1
InChIKeyNKNMOKVNCYYARD-INIZCTEOSA-N
MW646.58 g/mol
LogP4.73
Rot. Bonds8

About N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide

N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide (PubChem CID 168934670) has the molecular formula C29H30Cl2FN7O3S and a molecular weight of 646.58 g/mol. Its IUPAC name is N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
PubChem CID168934670
Molecular FormulaC29H30Cl2FN7O3S
Molecular Weight646.58 g/mol
Exact Mass645.15
IUPAC NameN-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
SMILESC[C@H]1c2nn(C)c(-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)c2CCN1C(=O)c1cc(F)cc(CCc2cn[nH]n2)c1Cl
InChIInChI=1S/C29H30Cl2FN7O3S/c1-16-26-23(27(38(2)35-26)18-10-19(13-20(30)11-18)29(7-8-29)36-43(3,41)42)6-9-39(16)28(40)24-14-21(32)12-17(25(24)31)4-5-22-15-33-37-34-22/h10-16,36H,4-9H2,1-3H3,(H,33,34,37)/t16-/m0/s1
InChIKeyNKNMOKVNCYYARD-INIZCTEOSA-N
XLogP4.73
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide with MolForge

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Related Compounds

5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one
CID 168935007
(5-chloroquinolin-6-yl)-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146457693
4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile
CID 168934667
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone
CID 146456542
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 146456931
4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one
CID 168935055
[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146456981
[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-fluoro-5-(2-fluoroethoxy)phenyl]methanone
CID 146457469
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
CID 146469309
[(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
CID 146457838
5-[[3-chloro-4-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one
CID 168935051
[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[4-fluoro-3-(2-fluoroethoxy)phenyl]methanone
CID 146457704

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?
The IUPAC name of N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide (CID 168934670) is N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?
The canonical SMILES for N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide is C[C@H]1c2nn(C)c(-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)c2CCN1C(=O)c1cc(F)cc(CCc2cn[nH]n2)c1Cl.
What is the InChIKey of N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?
The InChIKey is NKNMOKVNCYYARD-INIZCTEOSA-N. The full InChI is InChI=1S/C29H30Cl2FN7O3S/c1-16-26-23(27(38(2)35-26)18-10-19(13-20(30)11-18)29(7-8-29)36-43(3,41)42)6-9-39(16)28(40)24-14-21(32)12-17(25(24)31)4-5-22-15-33-37-34-22/h10-16,36H,4-9H2,1-3H3,(H,33,34,37)/t16-/m0/s1.
What are the key properties of N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?
N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide has a molecular weight of 646.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-5-[(7S)-6-[2-chloro-5-fluoro-3-[2-(2H-triazol-4-yl)ethyl]benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide is sourced from PubChem (CID 168934670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).