1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C25H27BrF3N7O5 — CID 171773907

IUPAC1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCN(C(=O)C(F)(F)F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C25H27BrF3N7O5/c1-30-18-9-15(12-31-13-18)22(37)35-4-2-3-17(14-35)32-21-19(10-16(26)11-20(21)36(40)41)23(38)33-5-7-34(8-6-33)24(39)25(27,28)29/h9-13,17,30,32H,2-8,14H2,1H3/t17-/m1/s1
InChIKeyQMUVROPFSNBPQQ-QGZVFWFLSA-N
MW642.43 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 171773907) has the molecular formula C25H27BrF3N7O5 and a molecular weight of 642.43 g/mol. Its IUPAC name is 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID171773907
Molecular FormulaC25H27BrF3N7O5
Molecular Weight642.43 g/mol
Exact Mass641.12
IUPAC Name1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCN(C(=O)C(F)(F)F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C25H27BrF3N7O5/c1-30-18-9-15(12-31-13-18)22(37)35-4-2-3-17(14-35)32-21-19(10-16(26)11-20(21)36(40)41)23(38)33-5-7-34(8-6-33)24(39)25(27,28)29/h9-13,17,30,32H,2-8,14H2,1H3/t17-/m1/s1
InChIKeyQMUVROPFSNBPQQ-QGZVFWFLSA-N
XLogP3.36
TPSA141.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.43
LogP ≤ 53.36
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 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

WU-04
CID 156774920
2Xpz3T7aff
CID 164820586
US20250042889, Example 6
CID 167506011
US20250042889, Example 28
CID 167506018
US20250042889, Example 1
CID 167506020
US20250042889, Example 319
CID 169672489
US20250042889, Example 66
CID 169672504
US20250042889, Example 49
CID 169672505
US20250042889, Example 453-P1
CID 171773906
US20250042889, Example 427
CID 171773911
US20250042889, Example 32
CID 171773915
US20250042889, Example 337
CID 171773916

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 171773907) is 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCN(C(=O)C(F)(F)F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1.
What is the InChIKey of 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is QMUVROPFSNBPQQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27BrF3N7O5/c1-30-18-9-15(12-31-13-18)22(37)35-4-2-3-17(14-35)32-21-19(10-16(26)11-20(21)36(40)41)23(38)33-5-7-34(8-6-33)24(39)25(27,28)29/h9-13,17,30,32H,2-8,14H2,1H3/t17-/m1/s1.
What are the key properties of 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 642.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-bromo-2-[[(3R)-1-[5-(methylamino)pyridine-3-carbonyl]piperidin-3-yl]amino]-3-nitrobenzoyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 171773907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).