5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide

C26H26F2N6O4 — CID 175207300

IUPAC5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1N(C=O)Cc1ccc(-c2nn(C3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C26H26F2N6O4/c1-38-21-7-6-16(27)8-20(21)33(13-35)10-14-2-4-15(5-3-14)23-22(25(30)36)24(29)34(31-23)17-11-32(12-17)26(37)18-9-19(18)28/h2-8,13,17-19H,9-12,29H2,1H3,(H2,30,36)/t18-,19+/m1/s1
InChIKeyUWQNRVWQZLHUJC-MOPGFXCFSA-N
MW524.53 g/mol
LogP2.28
Rot. Bonds9

About 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 175207300) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 g/mol. Its IUPAC name is 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide
PubChem CID175207300
Molecular FormulaC26H26F2N6O4
Molecular Weight524.53 g/mol
Exact Mass524.20
IUPAC Name5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1N(C=O)Cc1ccc(-c2nn(C3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C26H26F2N6O4/c1-38-21-7-6-16(27)8-20(21)33(13-35)10-14-2-4-15(5-3-14)23-22(25(30)36)24(29)34(31-23)17-11-32(12-17)26(37)18-9-19(18)28/h2-8,13,17-19H,9-12,29H2,1H3,(H2,30,36)/t18-,19+/m1/s1
InChIKeyUWQNRVWQZLHUJC-MOPGFXCFSA-N
XLogP2.28
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207924
5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207901
tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
CID 175196645
3-amino-2-cyclopentyl-5-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]imidazole-4-carboxamide
CID 175350982
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide
CID 162719658
5-amino-1-[1-[1-(azetidin-3-ylmethyl)azetidin-3-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 162719668
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[1-[(E)-5-hydroxypent-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 118445271
5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269815
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-methylpiperidin-3-yl)pyrazole-4-carboxamide
CID 154688367
5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 162719649
5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269657
5-amino-1-cyclobutyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248209

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide (CID 175207300) is 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide is COc1ccc(F)cc1N(C=O)Cc1ccc(-c2nn(C3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is UWQNRVWQZLHUJC-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-38-21-7-6-16(27)8-20(21)33(13-35)10-14-2-4-15(5-3-14)23-22(25(30)36)24(29)34(31-23)17-11-32(12-17)26(37)18-9-19(18)28/h2-8,13,17-19H,9-12,29H2,1H3,(H2,30,36)/t18-,19+/m1/s1.
What are the key properties of 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 524.53 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 175207300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).