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

C30H28Cl2FN5O4S — CID 168934733

IUPACN-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
SMILESCC1c2nn(C)c(-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)c2CCN1C(=O)c1cc(F)cc(-c2cc[nH]c(=O)c2)c1Cl
InChIInChI=1S/C30H28Cl2FN5O4S/c1-16-27-22(28(37(2)35-27)18-10-19(13-20(31)11-18)30(6-7-30)36-43(3,41)42)5-9-38(16)29(40)24-15-21(33)14-23(26(24)32)17-4-8-34-25(39)12-17/h4,8,10-16,36H,5-7,9H2,1-3H3,(H,34,39)
InChIKeyLPLHACDKAMWKQO-UHFFFAOYSA-N
MW644.56 g/mol
LogP5.19
Rot. Bonds6

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

N-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide (PubChem CID 168934733) has the molecular formula C30H28Cl2FN5O4S and a molecular weight of 644.56 g/mol. Its IUPAC name is N-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)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-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
PubChem CID168934733
Molecular FormulaC30H28Cl2FN5O4S
Molecular Weight644.56 g/mol
Exact Mass643.12
IUPAC NameN-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
SMILESCC1c2nn(C)c(-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)c2CCN1C(=O)c1cc(F)cc(-c2cc[nH]c(=O)c2)c1Cl
InChIInChI=1S/C30H28Cl2FN5O4S/c1-16-27-22(28(37(2)35-27)18-10-19(13-20(31)11-18)30(6-7-30)36-43(3,41)42)5-9-38(16)29(40)24-15-21(33)14-23(26(24)32)17-4-8-34-25(39)12-17/h4,8,10-16,36H,5-7,9H2,1-3H3,(H,34,39)
InChIKeyLPLHACDKAMWKQO-UHFFFAOYSA-N
XLogP5.19
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)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-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide (CID 168934733) is N-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)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-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)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-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide is CC1c2nn(C)c(-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)c2CCN1C(=O)c1cc(F)cc(-c2cc[nH]c(=O)c2)c1Cl.
What is the InChIKey of N-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?
The InChIKey is LPLHACDKAMWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN5O4S/c1-16-27-22(28(37(2)35-27)18-10-19(13-20(31)11-18)30(6-7-30)36-43(3,41)42)5-9-38(16)29(40)24-15-21(33)14-23(26(24)32)17-4-8-34-25(39)12-17/h4,8,10-16,36H,5-7,9H2,1-3H3,(H,34,39).
What are the key properties of N-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide?
N-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide has a molecular weight of 644.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-5-[6-[2-chloro-5-fluoro-3-(2-oxo-1H-pyridin-4-yl)benzoyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide is sourced from PubChem (CID 168934733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).