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

C25H27F3N6O2S — CID 171530748

IUPAC3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)cccn3c2SC(F)F)c1
InChIInChI=1S/C25H27F3N6O2S/c1-29-23(35)15-7-8-21(36-2)20(13-15)31-10-3-5-19-24(37-25(27)28)34-12-4-6-18(22(34)33-19)32-17-9-11-30-14-16(17)26/h4,6-8,12-13,16-17,25,30-32H,9-11,14H2,1-2H3,(H,29,35)/t16-,17+/m0/s1
InChIKeyOKRBAHNWJYEZBD-DLBZAZTESA-N
MW532.59 g/mol
LogP3.59
Rot. Bonds8

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

3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (PubChem CID 171530748) has the molecular formula C25H27F3N6O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
PubChem CID171530748
Molecular FormulaC25H27F3N6O2S
Molecular Weight532.59 g/mol
Exact Mass532.19
IUPAC Name3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)cccn3c2SC(F)F)c1
InChIInChI=1S/C25H27F3N6O2S/c1-29-23(35)15-7-8-21(36-2)20(13-15)31-10-3-5-19-24(37-25(27)28)34-12-4-6-18(22(34)33-19)32-17-9-11-30-14-16(17)26/h4,6-8,12-13,16-17,25,30-32H,9-11,14H2,1-2H3,(H,29,35)/t16-,17+/m0/s1
InChIKeyOKRBAHNWJYEZBD-DLBZAZTESA-N
XLogP3.59
TPSA91.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.59
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-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (CID 171530748) is 3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide is CNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)cccn3c2SC(F)F)c1.
What is the InChIKey of 3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The InChIKey is OKRBAHNWJYEZBD-DLBZAZTESA-N. The full InChI is InChI=1S/C25H27F3N6O2S/c1-29-23(35)15-7-8-21(36-2)20(13-15)31-10-3-5-19-24(37-25(27)28)34-12-4-6-18(22(34)33-19)32-17-9-11-30-14-16(17)26/h4,6-8,12-13,16-17,25,30-32H,9-11,14H2,1-2H3,(H,29,35)/t16-,17+/m0/s1.
What are the key properties of 3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide has a molecular weight of 532.59 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(difluoromethylsulfanyl)-8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 171530748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).