4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C25H21FN6OS — CID 162743798

IUPAC4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESN#Cc1cc(C(=O)Nc2nc([C@H]3CCCN3c3ccccc3)cs2)n(Cc2ccnc(F)c2)c1
InChIInChI=1S/C25H21FN6OS/c26-23-12-17(8-9-28-23)14-31-15-18(13-27)11-22(31)24(33)30-25-29-20(16-34-25)21-7-4-10-32(21)19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12,15-16,21H,4,7,10,14H2,(H,29,30,33)/t21-/m1/s1
InChIKeyPUDOEZKQGPOWSZ-OAQYLSRUSA-N
MW472.55 g/mol
LogP4.99
Rot. Bonds6

About 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743798) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID162743798
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC Name4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESN#Cc1cc(C(=O)Nc2nc([C@H]3CCCN3c3ccccc3)cs2)n(Cc2ccnc(F)c2)c1
InChIInChI=1S/C25H21FN6OS/c26-23-12-17(8-9-28-23)14-31-15-18(13-27)11-22(31)24(33)30-25-29-20(16-34-25)21-7-4-10-32(21)19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12,15-16,21H,4,7,10,14H2,(H,29,30,33)/t21-/m1/s1
InChIKeyPUDOEZKQGPOWSZ-OAQYLSRUSA-N
XLogP4.99
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-Fluoro-N-[4-(Pyridin-4-Yl)-1,3-Thiazol-2-Yl]benzamide
CID 10402473
(3-fluorophenyl)-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862157
2-fluoro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 3267821
4-fluoro-N-[4-(2-pyridyl)thiazol-2-yl]benzamide
CID 2660431
3-fluoro-N-[4-(2-pyridyl)thiazol-2-yl]benzamide
CID 3501185
3,5-difluoro-N-[4-(2-pyridyl)thiazol-2-yl]benzamide
CID 8924045
5-[(2-methylanilino)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 145489195
2-[[4-[[4-[[amino-(3-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 145973581
4-(4-Fluoro-benzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid thiazol-2-ylamide
CID 644553
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 2092860
4-cyano-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 2463817
1-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrole-2-carboxamide
CID 2594234

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743798) is 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is N#Cc1cc(C(=O)Nc2nc([C@H]3CCCN3c3ccccc3)cs2)n(Cc2ccnc(F)c2)c1.
What is the InChIKey of 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is PUDOEZKQGPOWSZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21FN6OS/c26-23-12-17(8-9-28-23)14-31-15-18(13-27)11-22(31)24(33)30-25-29-20(16-34-25)21-7-4-10-32(21)19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12,15-16,21H,4,7,10,14H2,(H,29,30,33)/t21-/m1/s1.
What are the key properties of 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).