3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide

C25H25F5N6O2S — CID 171530793

IUPAC3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)cccn3c2SC(F)(F)F)c1
InChIInChI=1S/C25H25F5N6O2S/c1-31-23(37)14-11-15(26)21(38-2)20(12-14)33-8-3-5-19-24(39-25(28,29)30)36-10-4-6-18(22(36)35-19)34-17-7-9-32-13-16(17)27/h4,6,10-12,16-17,32-34H,7-9,13H2,1-2H3,(H,31,37)/t16-,17+/m0/s1
InChIKeyLIWHEDBEWSGNHK-DLBZAZTESA-N
MW568.57 g/mol
LogP4.03
Rot. Bonds7

About 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide

3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (PubChem CID 171530793) has the molecular formula C25H25F5N6O2S and a molecular weight of 568.57 g/mol. Its IUPAC name is 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
PubChem CID171530793
Molecular FormulaC25H25F5N6O2S
Molecular Weight568.57 g/mol
Exact Mass568.17
IUPAC Name3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)cccn3c2SC(F)(F)F)c1
InChIInChI=1S/C25H25F5N6O2S/c1-31-23(37)14-11-15(26)21(38-2)20(12-14)33-8-3-5-19-24(39-25(28,29)30)36-10-4-6-18(22(36)35-19)34-17-7-9-32-13-16(17)27/h4,6,10-12,16-17,32-34H,7-9,13H2,1-2H3,(H,31,37)/t16-,17+/m0/s1
InChIKeyLIWHEDBEWSGNHK-DLBZAZTESA-N
XLogP4.03
TPSA91.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (CID 171530793) is 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide is CNC(=O)c1cc(F)c(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)cccn3c2SC(F)(F)F)c1.
What is the InChIKey of 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The InChIKey is LIWHEDBEWSGNHK-DLBZAZTESA-N. The full InChI is InChI=1S/C25H25F5N6O2S/c1-31-23(37)14-11-15(26)21(38-2)20(12-14)33-8-3-5-19-24(39-25(28,29)30)36-10-4-6-18(22(36)35-19)34-17-7-9-32-13-16(17)27/h4,6,10-12,16-17,32-34H,7-9,13H2,1-2H3,(H,31,37)/t16-,17+/m0/s1.
What are the key properties of 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide has a molecular weight of 568.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 171530793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).