5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C27H28F2N6O4 — CID 163207924

IUPAC5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@H]3CCN(C(=O)[C@H]4C[C@@H]4F)C3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C27H28F2N6O4/c1-39-21-7-6-16(28)10-19(21)26(37)32-12-14-2-4-15(5-3-14)23-22(25(31)36)24(30)35(33-23)17-8-9-34(13-17)27(38)18-11-20(18)29/h2-7,10,17-18,20H,8-9,11-13,30H2,1H3,(H2,31,36)(H,32,37)/t17-,18-,20-/m0/s1
InChIKeySNZNIYHQKXRKOT-BJLQDIEVSA-N
MW538.56 g/mol
LogP2.44
Rot. Bonds8

About 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 163207924) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID163207924
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC Name5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@H]3CCN(C(=O)[C@H]4C[C@@H]4F)C3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C27H28F2N6O4/c1-39-21-7-6-16(28)10-19(21)26(37)32-12-14-2-4-15(5-3-14)23-22(25(31)36)24(30)35(33-23)17-8-9-34(13-17)27(38)18-11-20(18)29/h2-7,10,17-18,20H,8-9,11-13,30H2,1H3,(H2,31,36)(H,32,37)/t17-,18-,20-/m0/s1
InChIKeySNZNIYHQKXRKOT-BJLQDIEVSA-N
XLogP2.44
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 163207901
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-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-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269815
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
5-amino-1-cyclobutyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248209
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129247863
5-amino-1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248194
5-amino-1-(4-hydroxycyclohexyl)-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163600712
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CID 129248424

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 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) is 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@H]3CCN(C(=O)[C@H]4C[C@@H]4F)C3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is SNZNIYHQKXRKOT-BJLQDIEVSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-39-21-7-6-16(28)10-19(21)26(37)32-12-14-2-4-15(5-3-14)23-22(25(31)36)24(30)35(33-23)17-8-9-34(13-17)27(38)18-11-20(18)29/h2-7,10,17-18,20H,8-9,11-13,30H2,1H3,(H2,31,36)(H,32,37)/t17-,18-,20-/m0/s1.
What are the key properties of 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 163207924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).