3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide

C27H26F4N6OS — CID 171531198

IUPAC3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)c(C#N)c1
InChIInChI=1S/C27H26F4N6OS/c1-33-25(38)17-7-8-21(19(13-17)15-32)34-10-3-5-18-14-24-23(35-22-9-12-36(2)16-20(22)28)6-4-11-37(24)26(18)39-27(29,30)31/h4,6-8,11,13-14,20,22,34-35H,9-10,12,16H2,1-2H3,(H,33,38)/t20-,22+/m0/s1
InChIKeyWYNRNHFWBRPGNN-RBBKRZOGSA-N
MW558.61 g/mol
LogP4.70
Rot. Bonds6

About 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide

3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide (PubChem CID 171531198) has the molecular formula C27H26F4N6OS and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide
PubChem CID171531198
Molecular FormulaC27H26F4N6OS
Molecular Weight558.61 g/mol
Exact Mass558.18
IUPAC Name3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)c(C#N)c1
InChIInChI=1S/C27H26F4N6OS/c1-33-25(38)17-7-8-21(19(13-17)15-32)34-10-3-5-18-14-24-23(35-22-9-12-36(2)16-20(22)28)6-4-11-37(24)26(18)39-27(29,30)31/h4,6-8,11,13-14,20,22,34-35H,9-10,12,16H2,1-2H3,(H,33,38)/t20-,22+/m0/s1
InChIKeyWYNRNHFWBRPGNN-RBBKRZOGSA-N
XLogP4.70
TPSA84.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide?
The IUPAC name of 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide (CID 171531198) is 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide.
What is the SMILES notation for 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide?
The canonical SMILES for 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide?
The InChIKey is WYNRNHFWBRPGNN-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H26F4N6OS/c1-33-25(38)17-7-8-21(19(13-17)15-32)34-10-3-5-18-14-24-23(35-22-9-12-36(2)16-20(22)28)6-4-11-37(24)26(18)39-27(29,30)31/h4,6-8,11,13-14,20,22,34-35H,9-10,12,16H2,1-2H3,(H,33,38)/t20-,22+/m0/s1.
What are the key properties of 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide?
3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide has a molecular weight of 558.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide is sourced from PubChem (CID 171531198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).