1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C24H20F3N5OS — CID 154694924

IUPAC1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2c2c(F)cc(F)cc2F)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C24H20F3N5OS/c25-16-11-17(26)22(18(27)12-16)32-10-2-3-20(32)19-14-34-24(29-19)30-23(33)21-4-1-9-31(21)13-15-5-7-28-8-6-15/h1,4-9,11-12,14,20H,2-3,10,13H2,(H,29,30,33)/t20-/m1/s1
InChIKeyRBWKNLOKQLZFQO-HXUWFJFHSA-N
MW483.52 g/mol
LogP5.40
Rot. Bonds6

About 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 154694924) has the molecular formula C24H20F3N5OS and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID154694924
Molecular FormulaC24H20F3N5OS
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Name1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2c2c(F)cc(F)cc2F)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C24H20F3N5OS/c25-16-11-17(26)22(18(27)12-16)32-10-2-3-20(32)19-14-34-24(29-19)30-23(33)21-4-1-9-31(21)13-15-5-7-28-8-6-15/h1,4-9,11-12,14,20H,2-3,10,13H2,(H,29,30,33)/t20-/m1/s1
InChIKeyRBWKNLOKQLZFQO-HXUWFJFHSA-N
XLogP5.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 154694924) is 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2c2c(F)cc(F)cc2F)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is RBWKNLOKQLZFQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20F3N5OS/c25-16-11-17(26)22(18(27)12-16)32-10-2-3-20(32)19-14-34-24(29-19)30-23(33)21-4-1-9-31(21)13-15-5-7-28-8-6-15/h1,4-9,11-12,14,20H,2-3,10,13H2,(H,29,30,33)/t20-/m1/s1.
What are the key properties of 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 154694924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).