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

C25H24FN5O2S — CID 162744019

IUPAC1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCOc1cc(C(=O)Nc2nc([C@H]3CCCN3c3ccccc3)cs2)n(Cc2ccnc(F)c2)c1
InChIInChI=1S/C25H24FN5O2S/c1-33-19-13-22(30(15-19)14-17-9-10-27-23(26)12-17)24(32)29-25-28-20(16-34-25)21-8-5-11-31(21)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,15-16,21H,5,8,11,14H2,1H3,(H,28,29,32)/t21-/m1/s1
InChIKeyQEIHEODKWRXIDD-OAQYLSRUSA-N
MW477.57 g/mol
LogP5.13
Rot. Bonds7

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

1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162744019) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID162744019
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCOc1cc(C(=O)Nc2nc([C@H]3CCCN3c3ccccc3)cs2)n(Cc2ccnc(F)c2)c1
InChIInChI=1S/C25H24FN5O2S/c1-33-19-13-22(30(15-19)14-17-9-10-27-23(26)12-17)24(32)29-25-28-20(16-34-25)21-8-5-11-31(21)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,15-16,21H,5,8,11,14H2,1H3,(H,28,29,32)/t21-/m1/s1
InChIKeyQEIHEODKWRXIDD-OAQYLSRUSA-N
XLogP5.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-fluoro-3-pyridinyl)oxy]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 137638827
4-[(5-fluoro-3-pyridinyl)oxy]-6-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 137653256
N-(4-methylthiazol-2-yl)-4-(pyridin-3-yloxy)picolinamide
CID 50990952
US8598345, Table 1-60/2-14
CID 88064501
2-[[4-[[4-[[amino-(4-methoxy-2-pyridinyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 127052415
US8598345, Table 1-56
CID 51038608
US8598345, Table 1-31
CID 88064131
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-propoxypyridine-2-carboxamide
CID 87095382
(2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
CID 87395655
7-[4-(fluoromethoxy)phenyl]-1-methyl-6-oxo-N-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 117930368
1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 154694916
1-[(3-fluoro-4-pyridinyl)methyl]-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 154694943

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162744019) is 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is COc1cc(C(=O)Nc2nc([C@H]3CCCN3c3ccccc3)cs2)n(Cc2ccnc(F)c2)c1.
What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is QEIHEODKWRXIDD-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-33-19-13-22(30(15-19)14-17-9-10-27-23(26)12-17)24(32)29-25-28-20(16-34-25)21-8-5-11-31(21)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,15-16,21H,5,8,11,14H2,1H3,(H,28,29,32)/t21-/m1/s1.
What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-pyridinyl)methyl]-4-methoxy-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162744019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).