2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide

C32H33F3N6O2 — CID 140880433

IUPAC2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(OCC(C)(F)C(F)F)cc5)cc4C(N)=O)CC3)c2c1
InChIInChI=1S/C32H33F3N6O2/c1-32(35,31(33)34)20-43-25-8-5-21(6-9-25)23-16-27(29(36)42)30(39-19-23)41-14-12-40(13-15-41)11-3-4-22-18-38-28-10-7-24(37-2)17-26(22)28/h5-10,16-19,31,38H,3-4,11-15,20H2,1H3,(H2,36,42)
InChIKeyOEMINZMIDCMXIX-UHFFFAOYSA-N
MW590.65 g/mol
LogP6.01
Rot. Bonds11

About 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide

2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 140880433) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide
PubChem CID140880433
Molecular FormulaC32H33F3N6O2
Molecular Weight590.65 g/mol
Exact Mass590.26
IUPAC Name2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(OCC(C)(F)C(F)F)cc5)cc4C(N)=O)CC3)c2c1
InChIInChI=1S/C32H33F3N6O2/c1-32(35,31(33)34)20-43-25-8-5-21(6-9-25)23-16-27(29(36)42)30(39-19-23)41-14-12-40(13-15-41)11-3-4-22-18-38-28-10-7-24(37-2)17-26(22)28/h5-10,16-19,31,38H,3-4,11-15,20H2,1H3,(H2,36,42)
InChIKeyOEMINZMIDCMXIX-UHFFFAOYSA-N
XLogP6.01
TPSA91.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 453389
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((6-(phenylmethoxy)-1H-indol-2-yl)carbonyl)-
CID 453392
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-2-(5-methoxy-1H-indol-3-yl)-5-methyl-
CID 466844
3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11775489
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methylquinolin-6-yl)-6-phenoxynicotinamide
CID 44407966
4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-(pyridin-2-yl)piperazin-1-yl)methyl)benzofuran-2-yl)nicotinonitrile
CID 45485766
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(4-methoxyphenyl)pyridine-2-carboxamide
CID 127036377
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide
CID 127036431
4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
CID 155076930
7-(cyclopropanecarbonylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592200
2-[3-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3,4-dihydropyrido[2,3-d]pyrimidin-1(2H)-yl]-N-(2-methoxyphenyl)acetamide
CID 15944874
[5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 57398985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 140880433) is 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide is [C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(OCC(C)(F)C(F)F)cc5)cc4C(N)=O)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is OEMINZMIDCMXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-32(35,31(33)34)20-43-25-8-5-21(6-9-25)23-16-27(29(36)42)30(39-19-23)41-14-12-40(13-15-41)11-3-4-22-18-38-28-10-7-24(37-2)17-26(22)28/h5-10,16-19,31,38H,3-4,11-15,20H2,1H3,(H2,36,42).
What are the key properties of 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide?
2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 590.65 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 140880433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).