[3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C21H15ClF3N5OS — CID 59443896

IUPAC[3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1nc2c(C(F)(F)F)cc(-c3cc[nH]c3)cn2c1Cl)N1CC=C(c2nccs2)CC1
InChIInChI=1S/C21H15ClF3N5OS/c22-17-16(20(31)29-6-2-12(3-7-29)19-27-5-8-32-19)28-18-15(21(23,24)25)9-14(11-30(17)18)13-1-4-26-10-13/h1-2,4-5,8-11,26H,3,6-7H2
InChIKeyVXLLFMGRBNFMSV-UHFFFAOYSA-N
MW477.90 g/mol
LogP5.39
Rot. Bonds3

About [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 59443896) has the molecular formula C21H15ClF3N5OS and a molecular weight of 477.90 g/mol. Its IUPAC name is [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID59443896
Molecular FormulaC21H15ClF3N5OS
Molecular Weight477.90 g/mol
Exact Mass477.06
IUPAC Name[3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1nc2c(C(F)(F)F)cc(-c3cc[nH]c3)cn2c1Cl)N1CC=C(c2nccs2)CC1
InChIInChI=1S/C21H15ClF3N5OS/c22-17-16(20(31)29-6-2-12(3-7-29)19-27-5-8-32-19)28-18-15(21(23,24)25)9-14(11-30(17)18)13-1-4-26-10-13/h1-2,4-5,8-11,26H,3,6-7H2
InChIKeyVXLLFMGRBNFMSV-UHFFFAOYSA-N
XLogP5.39
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 59443896) is [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1nc2c(C(F)(F)F)cc(-c3cc[nH]c3)cn2c1Cl)N1CC=C(c2nccs2)CC1.
What is the InChIKey of [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is VXLLFMGRBNFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5OS/c22-17-16(20(31)29-6-2-12(3-7-29)19-27-5-8-32-19)28-18-15(21(23,24)25)9-14(11-30(17)18)13-1-4-26-10-13/h1-2,4-5,8-11,26H,3,6-7H2.
What are the key properties of [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 477.90 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(1H-pyrrol-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 59443896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).