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

C27H30F4N6O2S — CID 171530888

IUPAC3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F
InChIInChI=1S/C27H30F4N6O2S/c1-35(2)25(38)17-9-10-23(39-4)22(15-17)32-12-5-7-21-26(40-27(29,30)31)37-13-6-8-20(24(37)34-21)33-19-11-14-36(3)16-18(19)28/h6,8-10,13,15,18-19,32-33H,11-12,14,16H2,1-4H3/t18-,19+/m0/s1
InChIKeyQJGRYYFVVRUTOC-RBUKOAKNSA-N
MW578.64 g/mol
LogP4.57
Rot. Bonds7

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

3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 171530888) has the molecular formula C27H30F4N6O2S and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide
PubChem CID171530888
Molecular FormulaC27H30F4N6O2S
Molecular Weight578.64 g/mol
Exact Mass578.21
IUPAC Name3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F
InChIInChI=1S/C27H30F4N6O2S/c1-35(2)25(38)17-9-10-23(39-4)22(15-17)32-12-5-7-21-26(40-27(29,30)31)37-13-6-8-20(24(37)34-21)33-19-11-14-36(3)16-18(19)28/h6,8-10,13,15,18-19,32-33H,11-12,14,16H2,1-4H3/t18-,19+/m0/s1
InChIKeyQJGRYYFVVRUTOC-RBUKOAKNSA-N
XLogP4.57
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide (CID 171530888) is 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1SC(F)(F)F.
What is the InChIKey of 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is QJGRYYFVVRUTOC-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H30F4N6O2S/c1-35(2)25(38)17-9-10-23(39-4)22(15-17)32-12-5-7-21-26(40-27(29,30)31)37-13-6-8-20(24(37)34-21)33-19-11-14-36(3)16-18(19)28/h6,8-10,13,15,18-19,32-33H,11-12,14,16H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide?
3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 578.64 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 171530888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).