N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C24H21F2N5OS — CID 154695324

IUPACN-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2c2cc(F)cc(F)c2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C24H21F2N5OS/c25-17-11-18(26)13-19(12-17)31-10-2-3-21(31)20-15-33-24(28-20)29-23(32)22-4-1-9-30(22)14-16-5-7-27-8-6-16/h1,4-9,11-13,15,21H,2-3,10,14H2,(H,28,29,32)/t21-/m1/s1
InChIKeyGJIGDTSEPUZOQA-OAQYLSRUSA-N
MW465.53 g/mol
LogP5.26
Rot. Bonds6

About N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695324) has the molecular formula C24H21F2N5OS and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695324
Molecular FormulaC24H21F2N5OS
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2c2cc(F)cc(F)c2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C24H21F2N5OS/c25-17-11-18(26)13-19(12-17)31-10-2-3-21(31)20-15-33-24(28-20)29-23(32)22-4-1-9-30(22)14-16-5-7-27-8-6-16/h1,4-9,11-13,15,21H,2-3,10,14H2,(H,28,29,32)/t21-/m1/s1
InChIKeyGJIGDTSEPUZOQA-OAQYLSRUSA-N
XLogP5.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695324) is N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2c2cc(F)cc(F)c2)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is GJIGDTSEPUZOQA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21F2N5OS/c25-17-11-18(26)13-19(12-17)31-10-2-3-21(31)20-15-33-24(28-20)29-23(32)22-4-1-9-30(22)14-16-5-7-27-8-6-16/h1,4-9,11-13,15,21H,2-3,10,14H2,(H,28,29,32)/t21-/m1/s1.
What are the key properties of N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).