N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide

C26H24BrF2N5O4 — CID 167506020

IUPACN-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CC(F)(F)C2)cc(Br)cc1[N+](=O)[O-])c1cncc2ccccc12
InChIInChI=1S/C26H24BrF2N5O4/c27-16-9-18(25(36)33-13-26(28,29)14-33)23(22(10-16)34(37)38)31-20-7-3-4-8-21(20)32-24(35)19-12-30-11-15-5-1-2-6-17(15)19/h1-2,5-6,9-12,20-21,31H,3-4,7-8,13-14H2,(H,32,35)/t20-,21+/m1/s1
InChIKeyGNVDHPHHFFFLCE-RTWAWAEBSA-N
MW588.41 g/mol
LogP5.15
Rot. Bonds6

About N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide

N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide (PubChem CID 167506020) has the molecular formula C26H24BrF2N5O4 and a molecular weight of 588.41 g/mol. Its IUPAC name is N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide
PubChem CID167506020
Molecular FormulaC26H24BrF2N5O4
Molecular Weight588.41 g/mol
Exact Mass587.10
IUPAC NameN-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CC(F)(F)C2)cc(Br)cc1[N+](=O)[O-])c1cncc2ccccc12
InChIInChI=1S/C26H24BrF2N5O4/c27-16-9-18(25(36)33-13-26(28,29)14-33)23(22(10-16)34(37)38)31-20-7-3-4-8-21(20)32-24(35)19-12-30-11-15-5-1-2-6-17(15)19/h1-2,5-6,9-12,20-21,31H,3-4,7-8,13-14H2,(H,32,35)/t20-,21+/m1/s1
InChIKeyGNVDHPHHFFFLCE-RTWAWAEBSA-N
XLogP5.15
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.41
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide (CID 167506020) is N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide is O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CC(F)(F)C2)cc(Br)cc1[N+](=O)[O-])c1cncc2ccccc12.
What is the InChIKey of N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide?
The InChIKey is GNVDHPHHFFFLCE-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H24BrF2N5O4/c27-16-9-18(25(36)33-13-26(28,29)14-33)23(22(10-16)34(37)38)31-20-7-3-4-8-21(20)32-24(35)19-12-30-11-15-5-1-2-6-17(15)19/h1-2,5-6,9-12,20-21,31H,3-4,7-8,13-14H2,(H,32,35)/t20-,21+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide?
N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide has a molecular weight of 588.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[4-bromo-2-(3,3-difluoroazetidine-1-carbonyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 167506020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).