6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide

C32H30F3N9O3 — CID 89065834

IUPAC6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2cccc(C(=O)N3CCC(C(=O)/N=C(\N)c4ccncc4)CC3)c2)cc1NCc1cnccc1C(F)(F)F
InChIInChI=1S/C32H30F3N9O3/c33-32(34,35)25-6-11-39-16-22(25)17-40-26-15-27(41-18-24(26)29(37)45)42-23-3-1-2-21(14-23)31(47)44-12-7-20(8-13-44)30(46)43-28(36)19-4-9-38-10-5-19/h1-6,9-11,14-16,18,20H,7-8,12-13,17H2,(H2,37,45)(H2,36,43,46)(H2,40,41,42)
InChIKeyWFRGLSPJZZXJCE-UHFFFAOYSA-N
MW645.65 g/mol
LogP4.13
Rot. Bonds9

About 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide

6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide (PubChem CID 89065834) has the molecular formula C32H30F3N9O3 and a molecular weight of 645.65 g/mol. Its IUPAC name is 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
PubChem CID89065834
Molecular FormulaC32H30F3N9O3
Molecular Weight645.65 g/mol
Exact Mass645.24
IUPAC Name6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2cccc(C(=O)N3CCC(C(=O)/N=C(\N)c4ccncc4)CC3)c2)cc1NCc1cnccc1C(F)(F)F
InChIInChI=1S/C32H30F3N9O3/c33-32(34,35)25-6-11-39-16-22(25)17-40-26-15-27(41-18-24(26)29(37)45)42-23-3-1-2-21(14-23)31(47)44-12-7-20(8-13-44)30(46)43-28(36)19-4-9-38-10-5-19/h1-6,9-11,14-16,18,20H,7-8,12-13,17H2,(H2,37,45)(H2,36,43,46)(H2,40,41,42)
InChIKeyWFRGLSPJZZXJCE-UHFFFAOYSA-N
XLogP4.13
TPSA181.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.65
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide with MolForge

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Related Compounds

4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3-oxo-piperazine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760570
6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 71623038
4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide
CID 118473558
PKC-iota inhibitor 1
CID 138377600
4-[[1-(5-Cyano-2-pyridinyl)piperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide
CID 46208354
6-[4-(1-Propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide
CID 67502257
2-(2,6-Difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341404
4-(Benzylamino)-6-({4-[(1-Methylpiperidin-4-Yl)carbamoyl]phenyl}amino)pyridine-3-Carboxamide
CID 131704460
6-Anilino-4-[[3-(prop-2-enoylamino)phenyl]methylamino]pyridine-3-carboxamide
CID 137632228
4-(2-Carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
CID 154701267
N-[[4-(2-propan-2-yl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]pyridine-3-carboxamide
CID 44522198

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide (CID 89065834) is 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide is NC(=O)c1cnc(Nc2cccc(C(=O)N3CCC(C(=O)/N=C(\N)c4ccncc4)CC3)c2)cc1NCc1cnccc1C(F)(F)F.
What is the InChIKey of 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The InChIKey is WFRGLSPJZZXJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N9O3/c33-32(34,35)25-6-11-39-16-22(25)17-40-26-15-27(41-18-24(26)29(37)45)42-23-3-1-2-21(14-23)31(47)44-12-7-20(8-13-44)30(46)43-28(36)19-4-9-38-10-5-19/h1-6,9-11,14-16,18,20H,7-8,12-13,17H2,(H2,37,45)(H2,36,43,46)(H2,40,41,42).
What are the key properties of 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide?
6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide has a molecular weight of 645.65 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[[amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 89065834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).