8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide

C25H23F3N6OS — CID 163217757

IUPAC8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc3c(N4CCCC4)ccnc23)s1
InChIInChI=1S/C25H23F3N6OS/c1-14-11-30-23(36-14)19-10-16(9-18-20(5-6-29-21(18)19)34-7-3-4-8-34)22(35)33-15(2)17-12-31-24(32-13-17)25(26,27)28/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,33,35)/t15-/m1/s1
InChIKeyWTAXRHLGNBLZMV-OAHLLOKOSA-N
MW512.56 g/mol
LogP5.57
Rot. Bonds5

About 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide

8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide (PubChem CID 163217757) has the molecular formula C25H23F3N6OS and a molecular weight of 512.56 g/mol. Its IUPAC name is 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide
PubChem CID163217757
Molecular FormulaC25H23F3N6OS
Molecular Weight512.56 g/mol
Exact Mass512.16
IUPAC Name8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc3c(N4CCCC4)ccnc23)s1
InChIInChI=1S/C25H23F3N6OS/c1-14-11-30-23(36-14)19-10-16(9-18-20(5-6-29-21(18)19)34-7-3-4-8-34)22(35)33-15(2)17-12-31-24(32-13-17)25(26,27)28/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,33,35)/t15-/m1/s1
InChIKeyWTAXRHLGNBLZMV-OAHLLOKOSA-N
XLogP5.57
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide?
The IUPAC name of 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide (CID 163217757) is 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide.
What is the SMILES notation for 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide?
The canonical SMILES for 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide is Cc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc3c(N4CCCC4)ccnc23)s1.
What is the InChIKey of 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide?
The InChIKey is WTAXRHLGNBLZMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23F3N6OS/c1-14-11-30-23(36-14)19-10-16(9-18-20(5-6-29-21(18)19)34-7-3-4-8-34)22(35)33-15(2)17-12-31-24(32-13-17)25(26,27)28/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,33,35)/t15-/m1/s1.
What are the key properties of 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide?
8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-yl-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-6-carboxamide is sourced from PubChem (CID 163217757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).