3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide

C30H31FN8O5 — CID 15958787

IUPAC3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C30H31FN8O5/c31-21-18-34-25(22-16-23(36-35-22)28(41)32-6-7-37-12-14-44-15-13-37)26-24(21)20(17-33-26)27(40)30(43)39-10-8-38(9-11-39)29(42)19-4-2-1-3-5-19/h1-5,16-18,33H,6-15H2,(H,32,41)(H,35,36)
InChIKeyJKSRQPGZNDYFNW-UHFFFAOYSA-N
MW602.63 g/mol
LogP1.32
Rot. Bonds8

About 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide (PubChem CID 15958787) has the molecular formula C30H31FN8O5 and a molecular weight of 602.63 g/mol. Its IUPAC name is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide
PubChem CID15958787
Molecular FormulaC30H31FN8O5
Molecular Weight602.63 g/mol
Exact Mass602.24
IUPAC Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C30H31FN8O5/c31-21-18-34-25(22-16-23(36-35-22)28(41)32-6-7-37-12-14-44-15-13-37)26-24(21)20(17-33-26)27(40)30(43)39-10-8-38(9-11-39)29(42)19-4-2-1-3-5-19/h1-5,16-18,33H,6-15H2,(H,32,41)(H,35,36)
InChIKeyJKSRQPGZNDYFNW-UHFFFAOYSA-N
XLogP1.32
TPSA156.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.63
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide (CID 15958787) is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide is O=C(NCCN1CCOCC1)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JKSRQPGZNDYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O5/c31-21-18-34-25(22-16-23(36-35-22)28(41)32-6-7-37-12-14-44-15-13-37)26-24(21)20(17-33-26)27(40)30(43)39-10-8-38(9-11-39)29(42)19-4-2-1-3-5-19/h1-5,16-18,33H,6-15H2,(H,32,41)(H,35,36).
What are the key properties of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide?
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 602.63 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15958787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).