4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one

C24H23BrF5N7O5 — CID 176621648

IUPAC4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCN(CC(F)(F)F)C(=O)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1
InChIInChI=1S/C24H23BrF5N7O5/c1-31-15-4-13(7-32-8-15)21(39)36-9-18(23(26,27)11-36)33-20-16(5-14(25)6-17(20)37(41)42)22(40)34-2-3-35(19(38)10-34)12-24(28,29)30/h4-8,18,31,33H,2-3,9-12H2,1H3/t18-/m0/s1
InChIKeyYSPCIKUBDWLREP-SFHVURJKSA-N
MW664.39 g/mol
LogP3.21
Rot. Bonds7

About 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one

4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one (PubChem CID 176621648) has the molecular formula C24H23BrF5N7O5 and a molecular weight of 664.39 g/mol. Its IUPAC name is 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
PubChem CID176621648
Molecular FormulaC24H23BrF5N7O5
Molecular Weight664.39 g/mol
Exact Mass663.09
IUPAC Name4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCN(CC(F)(F)F)C(=O)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1
InChIInChI=1S/C24H23BrF5N7O5/c1-31-15-4-13(7-32-8-15)21(39)36-9-18(23(26,27)11-36)33-20-16(5-14(25)6-17(20)37(41)42)22(40)34-2-3-35(19(38)10-34)12-24(28,29)30/h4-8,18,31,33H,2-3,9-12H2,1H3/t18-/m0/s1
InChIKeyYSPCIKUBDWLREP-SFHVURJKSA-N
XLogP3.21
TPSA141.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The IUPAC name of 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one (CID 176621648) is 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one.
What is the SMILES notation for 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The canonical SMILES for 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one is CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCN(CC(F)(F)F)C(=O)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1.
What is the InChIKey of 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
The InChIKey is YSPCIKUBDWLREP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23BrF5N7O5/c1-31-15-4-13(7-32-8-15)21(39)36-9-18(23(26,27)11-36)33-20-16(5-14(25)6-17(20)37(41)42)22(40)34-2-3-35(19(38)10-34)12-24(28,29)30/h4-8,18,31,33H,2-3,9-12H2,1H3/t18-/m0/s1.
What are the key properties of 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?
4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one has a molecular weight of 664.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one is sourced from PubChem (CID 176621648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).