3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

C24H25FN10O4 — CID 143573481

IUPAC3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESNNC(N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)O)[nH]n4)ncc(F)c23)CC1)N(N)c1ccccc1
InChIInChI=1S/C24H25FN10O4/c25-15-12-29-19(16-10-17(23(38)39)32-31-16)20-18(15)14(11-28-20)21(36)22(37)33-6-8-34(9-7-33)24(30-26)35(27)13-4-2-1-3-5-13/h1-5,10-12,24,28,30H,6-9,26-27H2,(H,31,32)(H,38,39)
InChIKeyGOLWEDHSGCODGW-UHFFFAOYSA-N
MW536.53 g/mol
LogP0.24
Rot. Bonds8

About 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 143573481) has the molecular formula C24H25FN10O4 and a molecular weight of 536.53 g/mol. Its IUPAC name is 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID143573481
Molecular FormulaC24H25FN10O4
Molecular Weight536.53 g/mol
Exact Mass536.20
IUPAC Name3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESNNC(N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)O)[nH]n4)ncc(F)c23)CC1)N(N)c1ccccc1
InChIInChI=1S/C24H25FN10O4/c25-15-12-29-19(16-10-17(23(38)39)32-31-16)20-18(15)14(11-28-20)21(36)22(37)33-6-8-34(9-7-33)24(30-26)35(27)13-4-2-1-3-5-13/h1-5,10-12,24,28,30H,6-9,26-27H2,(H,31,32)(H,38,39)
InChIKeyGOLWEDHSGCODGW-UHFFFAOYSA-N
XLogP0.24
TPSA202.59 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 15958788
ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methyl-pyrazole-3-carboxylate
CID 15958841
5-{3-[(4-Benzoyl-1-piperazinyl)(oxo)acetyl]-4-fluoro-1H-indol-7-yl}-1H-pyrazole-4-carboxylic acid
CID 507896
1-[4-fluoro-7-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 49770120
ethyl 3-(4-fluoro-3-(2-oxo-2-(4-(1-phenyl-1H-tetrazol-5-yl)piperazin-1-yl)acetyl)-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate
CID 49770144
3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 49770145

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (CID 143573481) is 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is NNC(N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)O)[nH]n4)ncc(F)c23)CC1)N(N)c1ccccc1.
What is the InChIKey of 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is GOLWEDHSGCODGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN10O4/c25-15-12-29-19(16-10-17(23(38)39)32-31-16)20-18(15)14(11-28-20)21(36)22(37)33-6-8-34(9-7-33)24(30-26)35(27)13-4-2-1-3-5-13/h1-5,10-12,24,28,30H,6-9,26-27H2,(H,31,32)(H,38,39).
What are the key properties of 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 536.53 g/mol, XLogP of 0.24, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 143573481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).