3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one

C21H18ClF3N6OS — CID 54584195

IUPAC3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC(F)(F)F)c2cccnc2n1[C@H]1CCCN(c2nccc(-c3ccc(Cl)s3)n2)C1
InChIInChI=1S/C21H18ClF3N6OS/c22-17-6-5-16(33-17)14-7-9-27-19(28-14)29-10-2-3-13(11-29)31-18-15(4-1-8-26-18)30(20(31)32)12-21(23,24)25/h1,4-9,13H,2-3,10-12H2/t13-/m0/s1
InChIKeyMWAWTCMUQLWGIQ-ZDUSSCGKSA-N
MW494.93 g/mol
LogP4.77
Rot. Bonds4

About 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one

3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 54584195) has the molecular formula C21H18ClF3N6OS and a molecular weight of 494.93 g/mol. Its IUPAC name is 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID54584195
Molecular FormulaC21H18ClF3N6OS
Molecular Weight494.93 g/mol
Exact Mass494.09
IUPAC Name3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(CC(F)(F)F)c2cccnc2n1[C@H]1CCCN(c2nccc(-c3ccc(Cl)s3)n2)C1
InChIInChI=1S/C21H18ClF3N6OS/c22-17-6-5-16(33-17)14-7-9-27-19(28-14)29-10-2-3-13(11-29)31-18-15(4-1-8-26-18)30(20(31)32)12-21(23,24)25/h1,4-9,13H,2-3,10-12H2/t13-/m0/s1
InChIKeyMWAWTCMUQLWGIQ-ZDUSSCGKSA-N
XLogP4.77
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one (CID 54584195) is 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one is O=c1n(CC(F)(F)F)c2cccnc2n1[C@H]1CCCN(c2nccc(-c3ccc(Cl)s3)n2)C1.
What is the InChIKey of 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is MWAWTCMUQLWGIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClF3N6OS/c22-17-6-5-16(33-17)14-7-9-27-19(28-14)29-10-2-3-13(11-29)31-18-15(4-1-8-26-18)30(20(31)32)12-21(23,24)25/h1,4-9,13H,2-3,10-12H2/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one?
3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 494.93 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 54584195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).