3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid

C29H31FN6O6 — CID 159000585

IUPAC3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid
SMILESNCc1ccc(CNc2c(F)c(C3CCN(C(=O)N4CCOCC4)CC3=O)nn2C(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H31FN6O6/c30-24-25(22-8-9-35(17-23(22)37)29(41)34-10-12-42-13-11-34)33-36(27(38)20-2-1-3-21(14-20)28(39)40)26(24)32-16-19-6-4-18(15-31)5-7-19/h1-7,14,22,32H,8-13,15-17,31H2,(H,39,40)
InChIKeyJRHGWKYIEDVRDK-UHFFFAOYSA-N
MW578.60 g/mol
LogP2.29
Rot. Bonds7

About 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid

3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 159000585) has the molecular formula C29H31FN6O6 and a molecular weight of 578.60 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid
PubChem CID159000585
Molecular FormulaC29H31FN6O6
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid
SMILESNCc1ccc(CNc2c(F)c(C3CCN(C(=O)N4CCOCC4)CC3=O)nn2C(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H31FN6O6/c30-24-25(22-8-9-35(17-23(22)37)29(41)34-10-12-42-13-11-34)33-36(27(38)20-2-1-3-21(14-20)28(39)40)26(24)32-16-19-6-4-18(15-31)5-7-19/h1-7,14,22,32H,8-13,15-17,31H2,(H,39,40)
InChIKeyJRHGWKYIEDVRDK-UHFFFAOYSA-N
XLogP2.29
TPSA160.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[3-(morpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122029654
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
[4-(aminomethyl)phenyl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 119858151
[4-[3-(aminomethyl)phenyl]-5H-tetrazol-1-yl]-morpholin-4-ylmethanone
CID 174935530
morpholin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 67308530
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
[3-(3,3-dimethylbutyl)phenyl]-morpholin-4-ylmethanone
CID 147198706
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
2-(benzylamino)-N-[3-(morpholine-4-carbonyl)phenyl]acetamide
CID 54813737
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid (CID 159000585) is 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid is NCc1ccc(CNc2c(F)c(C3CCN(C(=O)N4CCOCC4)CC3=O)nn2C(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid?
The InChIKey is JRHGWKYIEDVRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O6/c30-24-25(22-8-9-35(17-23(22)37)29(41)34-10-12-42-13-11-34)33-36(27(38)20-2-1-3-21(14-20)28(39)40)26(24)32-16-19-6-4-18(15-31)5-7-19/h1-7,14,22,32H,8-13,15-17,31H2,(H,39,40).
What are the key properties of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid?
3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 578.60 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 159000585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).