N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide

C31H41F2N7O4S — CID 16666027

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide
SMILESCC(C)N(C)CCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
InChIInChI=1S/C31H41F2N7O4S/c1-20(2)38(3)11-12-39(4)24-5-6-26(29(18-24)34-23-8-13-44-14-9-23)31(41)35-30-27-19-40(10-7-28(27)36-37-30)45(42,43)25-16-21(32)15-22(33)17-25/h5-6,15-18,20,23,34H,7-14,19H2,1-4H3,(H2,35,36,37,41)
InChIKeyGVKSBZQDFDATBY-UHFFFAOYSA-N
MW645.78 g/mol
LogP4.05
Rot. Bonds11

About N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide (PubChem CID 16666027) has the molecular formula C31H41F2N7O4S and a molecular weight of 645.78 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide
PubChem CID16666027
Molecular FormulaC31H41F2N7O4S
Molecular Weight645.78 g/mol
Exact Mass645.29
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide
SMILESCC(C)N(C)CCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
InChIInChI=1S/C31H41F2N7O4S/c1-20(2)38(3)11-12-39(4)24-5-6-26(29(18-24)34-23-8-13-44-14-9-23)31(41)35-30-27-19-40(10-7-28(27)36-37-30)45(42,43)25-16-21(32)15-22(33)17-25/h5-6,15-18,20,23,34H,7-14,19H2,1-4H3,(H2,35,36,37,41)
InChIKeyGVKSBZQDFDATBY-UHFFFAOYSA-N
XLogP4.05
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide
CID 16665862
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 67202269
2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate
CID 58440612
2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone
CID 58440554
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide
CID 67493798
methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
CID 44519140
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-methoxybenzamide
CID 67493797
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-morpholin-4-ylbenzamide
CID 67199349
tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 67201528
2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone
CID 58440591
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide
CID 67009372
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-[2-(dimethylamino)ethylamino]phenyl]-1H-pyrrole-3-carboxamide
CID 67201800

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide (CID 16666027) is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide is CC(C)N(C)CCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide?
The InChIKey is GVKSBZQDFDATBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N7O4S/c1-20(2)38(3)11-12-39(4)24-5-6-26(29(18-24)34-23-8-13-44-14-9-23)31(41)35-30-27-19-40(10-7-28(27)36-37-30)45(42,43)25-16-21(32)15-22(33)17-25/h5-6,15-18,20,23,34H,7-14,19H2,1-4H3,(H2,35,36,37,41).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide has a molecular weight of 645.78 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 16666027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).