2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide

C31H35FN6O4 — CID 146853136

IUPAC2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(CCCCN1CCCC1=O)c1ccc(N2CCN(c3ccc(F)nc3)CC2)c(NC(=O)c2coc(C3CC3)n2)c1
InChIInChI=1S/C31H35FN6O4/c32-28-11-9-23(19-33-28)36-14-16-37(17-15-36)26-10-8-22(27(39)4-1-2-12-38-13-3-5-29(38)40)18-24(26)34-30(41)25-20-42-31(35-25)21-6-7-21/h8-11,18-21H,1-7,12-17H2,(H,34,41)
InChIKeySJBGKBZUXATTJM-UHFFFAOYSA-N
MW574.66 g/mol
LogP4.64
Rot. Bonds11

About 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 146853136) has the molecular formula C31H35FN6O4 and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID146853136
Molecular FormulaC31H35FN6O4
Molecular Weight574.66 g/mol
Exact Mass574.27
IUPAC Name2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(CCCCN1CCCC1=O)c1ccc(N2CCN(c3ccc(F)nc3)CC2)c(NC(=O)c2coc(C3CC3)n2)c1
InChIInChI=1S/C31H35FN6O4/c32-28-11-9-23(19-33-28)36-14-16-37(17-15-36)26-10-8-22(27(39)4-1-2-12-38-13-3-5-29(38)40)18-24(26)34-30(41)25-20-42-31(35-25)21-6-7-21/h8-11,18-21H,1-7,12-17H2,(H,34,41)
InChIKeySJBGKBZUXATTJM-UHFFFAOYSA-N
XLogP4.64
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide (CID 146853136) is 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide is O=C(CCCCN1CCCC1=O)c1ccc(N2CCN(c3ccc(F)nc3)CC2)c(NC(=O)c2coc(C3CC3)n2)c1.
What is the InChIKey of 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is SJBGKBZUXATTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O4/c32-28-11-9-23(19-33-28)36-14-16-37(17-15-36)26-10-8-22(27(39)4-1-2-12-38-13-3-5-29(38)40)18-24(26)34-30(41)25-20-42-31(35-25)21-6-7-21/h8-11,18-21H,1-7,12-17H2,(H,34,41).
What are the key properties of 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 574.66 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]-5-[5-(2-oxopyrrolidin-1-yl)pentanoyl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 146853136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).