2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide

C32H30N6O2 — CID 170101248

IUPAC2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESC=N/C(=C\C(=N\C)NC(=O)C1CC1)c1cccc(-c2cc(NC(=O)c3ccnc(C4(C#N)CC4)c3)ccc2C)c1
InChIInChI=1S/C32H30N6O2/c1-20-7-10-25(37-31(40)24-11-14-36-28(16-24)32(19-33)12-13-32)17-26(20)22-5-4-6-23(15-22)27(34-2)18-29(35-3)38-30(39)21-8-9-21/h4-7,10-11,14-18,21H,2,8-9,12-13H2,1,3H3,(H,37,40)(H,35,38,39)/b27-18-
InChIKeyOVWQVOZDLSMDDZ-IMRQLAEWSA-N
MW530.63 g/mol
LogP5.46
Rot. Bonds8

About 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 170101248) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID170101248
Molecular FormulaC32H30N6O2
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESC=N/C(=C\C(=N\C)NC(=O)C1CC1)c1cccc(-c2cc(NC(=O)c3ccnc(C4(C#N)CC4)c3)ccc2C)c1
InChIInChI=1S/C32H30N6O2/c1-20-7-10-25(37-31(40)24-11-14-36-28(16-24)32(19-33)12-13-32)17-26(20)22-5-4-6-23(15-22)27(34-2)18-29(35-3)38-30(39)21-8-9-21/h4-7,10-11,14-18,21H,2,8-9,12-13H2,1,3H3,(H,37,40)(H,35,38,39)/b27-18-
InChIKeyOVWQVOZDLSMDDZ-IMRQLAEWSA-N
XLogP5.46
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[5-[[2-(1-cyanocyclopropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]pyrimidin-4-yl]-N-methylpyridine-2-carboxamide
CID 168929427
2-(1-cyanocyclopropyl)-N-[5-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 168929567
3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509
2-(1-cyanocyclopropyl)-N-[4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 90463373
N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930177
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 168930532
2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 130428946
N-[3-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-4-methylphenyl]-2-(1-propylcyclopropyl)pyridine-4-carboxamide
CID 168930170
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124
N-[3-[5-cyano-6-(cyclopropylamino)-3-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405188
N-[3-(7-amino-8-chloro-1,6-naphthyridin-3-yl)-4-methylphenyl]-2-(1-fluorocyclopropyl)pyridine-4-carboxamide
CID 171520631

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide (CID 170101248) is 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide is C=N/C(=C\C(=N\C)NC(=O)C1CC1)c1cccc(-c2cc(NC(=O)c3ccnc(C4(C#N)CC4)c3)ccc2C)c1.
What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is OVWQVOZDLSMDDZ-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H30N6O2/c1-20-7-10-25(37-31(40)24-11-14-36-28(16-24)32(19-33)12-13-32)17-26(20)22-5-4-6-23(15-22)27(34-2)18-29(35-3)38-30(39)21-8-9-21/h4-7,10-11,14-18,21H,2,8-9,12-13H2,1,3H3,(H,37,40)(H,35,38,39)/b27-18-.
What are the key properties of 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 170101248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).