3-ethyl-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]-N-methylbenzamide

C28H32F4N6O — CID 171531623

IUPAC3-ethyl-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]-N-methylbenzamide
SMILESCCc1cc(C(=O)NC)ccc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F
InChIInChI=1S/C28H32F4N6O/c1-4-18-15-19(27(39)33-2)9-10-21(18)34-12-5-7-23-25(16-28(30,31)32)38-13-6-8-24(26(38)36-23)35-22-11-14-37(3)17-20(22)29/h6,8-10,13,15,20,22,34-35H,4,11-12,14,16-17H2,1-3H3,(H,33,39)/t20-,22+/m0/s1
InChIKeyZDXVPBFIMPAYOQ-RBBKRZOGSA-N
MW544.60 g/mol
LogP4.28
Rot. Bonds7

About 3-ethyl-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]-N-methylbenzamide

3-ethyl-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]-N-methylbenzamide (PubChem CID 171531623) has the molecular formula C28H32F4N6O and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-ethyl-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]-N-methylbenzamide.

Molecular Properties

Compound Name3-ethyl-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]-N-methylbenzamide
PubChem CID171531623
Molecular FormulaC28H32F4N6O
Molecular Weight544.60 g/mol
Exact Mass544.26
IUPAC Name3-ethyl-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]-N-methylbenzamide
SMILESCCc1cc(C(=O)NC)ccc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F
InChIInChI=1S/C28H32F4N6O/c1-4-18-15-19(27(39)33-2)9-10-21(18)34-12-5-7-23-25(16-28(30,31)32)38-13-6-8-24(26(38)36-23)35-22-11-14-37(3)17-20(22)29/h6,8-10,13,15,20,22,34-35H,4,11-12,14,16-17H2,1-3H3,(H,33,39)/t20-,22+/m0/s1
InChIKeyZDXVPBFIMPAYOQ-RBBKRZOGSA-N
XLogP4.28
TPSA73.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-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]-N-methylbenzamide?
The IUPAC name of 3-ethyl-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]-N-methylbenzamide (CID 171531623) is 3-ethyl-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]-N-methylbenzamide.
What is the SMILES notation for 3-ethyl-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]-N-methylbenzamide?
The canonical SMILES for 3-ethyl-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]-N-methylbenzamide is CCc1cc(C(=O)NC)ccc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F.
What is the InChIKey of 3-ethyl-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]-N-methylbenzamide?
The InChIKey is ZDXVPBFIMPAYOQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H32F4N6O/c1-4-18-15-19(27(39)33-2)9-10-21(18)34-12-5-7-23-25(16-28(30,31)32)38-13-6-8-24(26(38)36-23)35-22-11-14-37(3)17-20(22)29/h6,8-10,13,15,20,22,34-35H,4,11-12,14,16-17H2,1-3H3,(H,33,39)/t20-,22+/m0/s1.
What are the key properties of 3-ethyl-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]-N-methylbenzamide?
3-ethyl-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]-N-methylbenzamide has a molecular weight of 544.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-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]-N-methylbenzamide is sourced from PubChem (CID 171531623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).