N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide

C26H23ClN4O3 — CID 171634935

IUPACN-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide
SMILESCc1c(Oc2ccnc(NC(=O)C3=NC(C)C=C3)c2)cccc1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C26H23ClN4O3/c1-16-9-10-22(30-16)26(33)31-24-14-20(11-12-28-24)34-23-8-4-7-21(17(23)2)25(32)29-15-18-5-3-6-19(27)13-18/h3-14,16H,15H2,1-2H3,(H,29,32)(H,28,31,33)
InChIKeyKTXNKCYHISMEBI-UHFFFAOYSA-N
MW474.95 g/mol
LogP5.10
Rot. Bonds7

About N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide

N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide (PubChem CID 171634935) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide
PubChem CID171634935
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC NameN-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide
SMILESCc1c(Oc2ccnc(NC(=O)C3=NC(C)C=C3)c2)cccc1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C26H23ClN4O3/c1-16-9-10-22(30-16)26(33)31-24-14-20(11-12-28-24)34-23-8-4-7-21(17(23)2)25(32)29-15-18-5-3-6-19(27)13-18/h3-14,16H,15H2,1-2H3,(H,29,32)(H,28,31,33)
InChIKeyKTXNKCYHISMEBI-UHFFFAOYSA-N
XLogP5.10
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
CID 171635439
N-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171634910
N-[4-[3-[(3,5-difluorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 171635206
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
CID 171635221
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
N-[4-[3-(imidazo[1,2-a]pyridin-6-ylmethylcarbamoyl)-2-methylphenoxy]-2-pyridinyl]-2-methylpyrazole-3-carboxamide
CID 171635265
N-(indolizin-7-ylmethyl)-2-methyl-3-[[2-[(2-methyl-1,5-dihydropyrazol-5-yl)amino]-4-pyridinyl]oxy]benzamide
CID 171635627
ethane;N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide
CID 171635435
N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
CID 171635688
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide?
The IUPAC name of N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide (CID 171634935) is N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide.
What is the SMILES notation for N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide?
The canonical SMILES for N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide is Cc1c(Oc2ccnc(NC(=O)C3=NC(C)C=C3)c2)cccc1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide?
The InChIKey is KTXNKCYHISMEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-16-9-10-22(30-16)26(33)31-24-14-20(11-12-28-24)34-23-8-4-7-21(17(23)2)25(32)29-15-18-5-3-6-19(27)13-18/h3-14,16H,15H2,1-2H3,(H,29,32)(H,28,31,33).
What are the key properties of N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide?
N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 171634935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).