[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone

C21H22ClN5O2 — CID 162355190

IUPAC[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone
SMILESCOc1c(Nc2cc(Cl)ncc2C(=O)C2CCCC2)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H22ClN5O2/c1-27-12-24-21(26-27)14-8-5-9-16(20(14)29-2)25-17-10-18(22)23-11-15(17)19(28)13-6-3-4-7-13/h5,8-13H,3-4,6-7H2,1-2H3,(H,23,25)
InChIKeyHHILBSIGLDNXIQ-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.66
Rot. Bonds6

About [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone

[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone (PubChem CID 162355190) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone.

Molecular Properties

Compound Name[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone
PubChem CID162355190
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone
SMILESCOc1c(Nc2cc(Cl)ncc2C(=O)C2CCCC2)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H22ClN5O2/c1-27-12-24-21(26-27)14-8-5-9-16(20(14)29-2)25-17-10-18(22)23-11-15(17)19(28)13-6-3-4-7-13/h5,8-13H,3-4,6-7H2,1-2H3,(H,23,25)
InChIKeyHHILBSIGLDNXIQ-UHFFFAOYSA-N
XLogP4.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbohydrazide
CID 134439018
1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one
CID 175174540
cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone
CID 167335152
N-[5-(2-fluorocyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 155279406
6-[[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-2-carbonitrile
CID 155279392
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 171437014
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone
CID 166798864
N-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide;methane
CID 161137415
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-3-yl)amino]-3-pyridinyl]ethanone
CID 166798851
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
1-[6-[[1-(cyclobutylmethyl)pyrazol-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170206594

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone?
The IUPAC name of [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone (CID 162355190) is [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone.
What is the SMILES notation for [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone?
The canonical SMILES for [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone is COc1c(Nc2cc(Cl)ncc2C(=O)C2CCCC2)cccc1-c1ncn(C)n1.
What is the InChIKey of [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone?
The InChIKey is HHILBSIGLDNXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-27-12-24-21(26-27)14-8-5-9-16(20(14)29-2)25-17-10-18(22)23-11-15(17)19(28)13-6-3-4-7-13/h5,8-13H,3-4,6-7H2,1-2H3,(H,23,25).
What are the key properties of [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone?
[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone has a molecular weight of 411.89 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone is sourced from PubChem (CID 162355190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).