6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide

C26H24ClN5O2 — CID 172500675

IUPAC6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CCNC(=O)c2ccc(-c3ccc(N(CC4CC4)C(C)=O)c(Cl)c3)nc2)cn1
InChIInChI=1S/C26H24ClN5O2/c1-17(33)32(16-19-3-4-19)24-9-7-20(13-22(24)27)23-8-6-21(15-30-23)26(34)29-12-11-18-5-10-25(28-2)31-14-18/h5-10,13-15,19H,3-4,11-12,16H2,1H3,(H,29,34)
InChIKeyICYGLZYLORDPMH-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.08
Rot. Bonds8

About 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide

6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide (PubChem CID 172500675) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide
PubChem CID172500675
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CCNC(=O)c2ccc(-c3ccc(N(CC4CC4)C(C)=O)c(Cl)c3)nc2)cn1
InChIInChI=1S/C26H24ClN5O2/c1-17(33)32(16-19-3-4-19)24-9-7-20(13-22(24)27)23-8-6-21(15-30-23)26(34)29-12-11-18-5-10-25(28-2)31-14-18/h5-10,13-15,19H,3-4,11-12,16H2,1H3,(H,29,34)
InChIKeyICYGLZYLORDPMH-UHFFFAOYSA-N
XLogP5.08
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-[4-[acetyl(cyclopropylmethyl)amino]-3-fluorophenyl]-N-[2-(6-chloro-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 166130990
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 166131077
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 166131232
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[(2-amino-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 164884802
6-[4-[acetyl(2,2-difluoroethyl)amino]-3-chlorophenyl]-N-[2-(6-cyano-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 166131002
N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]acetamide
CID 167199889
N-[2-chloro-4-[5-[hydroxy-[2-(1H-pyrazol-4-yl)ethylamino]methyl]-2-pyridinyl]phenyl]-N-(cyclopropylmethyl)acetamide
CID 166131036
methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate
CID 166131041
6-[4-[acetyl(cyclopropylmethyl)amino]-3-cyanophenyl]-N-methylpyridine-3-carboxamide
CID 166131221
6-[4-[acetyl(2,2-difluoroethyl)amino]-3-chlorophenyl]-N-(pyridazin-4-ylmethyl)pyridine-3-carboxamide
CID 166131176
(E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
CID 166131233
methyl 6-[4-[acetyl(propan-2-yl)amino]-3-chlorophenyl]pyridine-3-carboxylate
CID 164884787

Frequently Asked Questions

What is the IUPAC name of 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide (CID 172500675) is 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide is [C-]#[N+]c1ccc(CCNC(=O)c2ccc(-c3ccc(N(CC4CC4)C(C)=O)c(Cl)c3)nc2)cn1.
What is the InChIKey of 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide?
The InChIKey is ICYGLZYLORDPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-17(33)32(16-19-3-4-19)24-9-7-20(13-22(24)27)23-8-6-21(15-30-23)26(34)29-12-11-18-5-10-25(28-2)31-14-18/h5-10,13-15,19H,3-4,11-12,16H2,1H3,(H,29,34).
What are the key properties of 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide?
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 172500675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).