4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide

C27H32F4N6O3S — CID 171531503

IUPAC4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)C)ccc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F
InChIInChI=1S/C27H32F4N6O3S/c1-35(2)41(38,39)18-9-10-22(25(15-18)40-4)32-12-5-7-21-24(16-27(29,30)31)37-13-6-8-23(26(37)34-21)33-20-11-14-36(3)17-19(20)28/h6,8-10,13,15,19-20,32-33H,11-12,14,16-17H2,1-4H3/t19-,20+/m0/s1
InChIKeyJAHAEDTYRCCQTJ-VQTJNVASSA-N
MW596.65 g/mol
LogP3.62
Rot. Bonds8

About 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide

4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 171531503) has the molecular formula C27H32F4N6O3S and a molecular weight of 596.65 g/mol. Its IUPAC name is 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide
PubChem CID171531503
Molecular FormulaC27H32F4N6O3S
Molecular Weight596.65 g/mol
Exact Mass596.22
IUPAC Name4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)C)ccc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F
InChIInChI=1S/C27H32F4N6O3S/c1-35(2)41(38,39)18-9-10-22(25(15-18)40-4)32-12-5-7-21-24(16-27(29,30)31)37-13-6-8-23(26(37)34-21)33-20-11-14-36(3)17-19(20)28/h6,8-10,13,15,19-20,32-33H,11-12,14,16-17H2,1-4H3/t19-,20+/m0/s1
InChIKeyJAHAEDTYRCCQTJ-VQTJNVASSA-N
XLogP3.62
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

1-(3-Methoxyphenyl)sulfonyl-4-piperazin-1-yl-2-propan-2-ylimidazo[4,5-c]pyridine
CID 126720428
3-[1-(2,5-Dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylimidazo[4,5-b]pyridine
CID 16024682
3-{1-[(3,4-dimethoxyphenyl)sulfonyl]piperidin-4-yl}-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine
CID 16024735
1-(3-Methoxyphenyl)sulfonyl-4-piperazin-1-ylimidazo[4,5-c]pyridine
CID 162655699
4-ethoxy-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)benzenesulfonamide
CID 7150781
N-(2-methoxyphenyl)-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-amine
CID 162664561
3-Fluoro-N-({imidazo[1,2-A]pyridin-2-YL}methyl)-4-methoxybenzene-1-sulfonamide
CID 6623900
4-ethoxy-N-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]benzenesulfonamide
CID 46286451
1-{[3-(3-Fluorophenyl)-3H-imidazo[4,5-B]pyridin-2-YL]methyl}-4-(3-methoxybenzenesulfonyl)piperazine
CID 46389165
N-({3-Cyclopropyl-3H-imidazo[4,5-B]pyridin-2-YL}methyl)-4-methoxybenzene-1-sulfonamide
CID 53010998
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine
CID 171532119
4-butoxy-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)benzenesulfonamide
CID 3369038

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide (CID 171531503) is 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide is COc1cc(S(=O)(=O)N(C)C)ccc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F.
What is the InChIKey of 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is JAHAEDTYRCCQTJ-VQTJNVASSA-N. The full InChI is InChI=1S/C27H32F4N6O3S/c1-35(2)41(38,39)18-9-10-22(25(15-18)40-4)32-12-5-7-21-24(16-27(29,30)31)37-13-6-8-23(26(37)34-21)33-20-11-14-36(3)17-19(20)28/h6,8-10,13,15,19-20,32-33H,11-12,14,16-17H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide?
4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 596.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 171531503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).