2-[3-[6-fluoro-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-methylbenzamide

C27H29F5N6O2 — CID 178182324

IUPAC2-[3-[6-fluoro-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-methylbenzamide
SMILESCNC(=O)c1cccc(OC)c1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cc(F)cn2c1CC(F)(F)F
InChIInChI=1S/C27H29F5N6O2/c1-33-26(39)17-6-4-8-23(40-3)24(17)34-10-5-7-20-22(13-27(30,31)32)38-14-16(28)12-21(25(38)36-20)35-19-9-11-37(2)15-18(19)29/h4,6,8,12,14,18-19,34-35H,9-11,13,15H2,1-3H3,(H,33,39)/t18-,19+/m0/s1
InChIKeyIGQSAWALTHEKGY-RBUKOAKNSA-N
MW564.56 g/mol
LogP3.86
Rot. Bonds7

About 2-[3-[6-fluoro-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-methylbenzamide

2-[3-[6-fluoro-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-methylbenzamide (PubChem CID 178182324) has the molecular formula C27H29F5N6O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-[3-[6-fluoro-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-methylbenzamide.

Molecular Properties

Compound Name2-[3-[6-fluoro-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-methylbenzamide
PubChem CID178182324
Molecular FormulaC27H29F5N6O2
Molecular Weight564.56 g/mol
Exact Mass564.23
IUPAC Name2-[3-[6-fluoro-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-methylbenzamide
SMILESCNC(=O)c1cccc(OC)c1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cc(F)cn2c1CC(F)(F)F
InChIInChI=1S/C27H29F5N6O2/c1-33-26(39)17-6-4-8-23(40-3)24(17)34-10-5-7-20-22(13-27(30,31)32)38-14-16(28)12-21(25(38)36-20)35-19-9-11-37(2)15-18(19)29/h4,6,8,12,14,18-19,34-35H,9-11,13,15H2,1-3H3,(H,33,39)/t18-,19+/m0/s1
InChIKeyIGQSAWALTHEKGY-RBUKOAKNSA-N
XLogP3.86
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[6-fluoro-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-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-fluoro-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-methylbenzamide?
The IUPAC name of 2-[3-[6-fluoro-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-methylbenzamide (CID 178182324) is 2-[3-[6-fluoro-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-methylbenzamide.
What is the SMILES notation for 2-[3-[6-fluoro-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-methylbenzamide?
The canonical SMILES for 2-[3-[6-fluoro-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-methylbenzamide is CNC(=O)c1cccc(OC)c1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cc(F)cn2c1CC(F)(F)F.
What is the InChIKey of 2-[3-[6-fluoro-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-methylbenzamide?
The InChIKey is IGQSAWALTHEKGY-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H29F5N6O2/c1-33-26(39)17-6-4-8-23(40-3)24(17)34-10-5-7-20-22(13-27(30,31)32)38-14-16(28)12-21(25(38)36-20)35-19-9-11-37(2)15-18(19)29/h4,6,8,12,14,18-19,34-35H,9-11,13,15H2,1-3H3,(H,33,39)/t18-,19+/m0/s1.
What are the key properties of 2-[3-[6-fluoro-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-methylbenzamide?
2-[3-[6-fluoro-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-methylbenzamide has a molecular weight of 564.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-fluoro-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-methylbenzamide is sourced from PubChem (CID 178182324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).