6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide

C20H20ClN5O3 — CID 170966081

IUPAC6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
SMILESCOc1c(Nc2cc(Cl)ncc2C(N)=O)cccc1-c1cnn([C@@H]2CCOC2)c1
InChIInChI=1S/C20H20ClN5O3/c1-28-19-14(12-8-24-26(10-12)13-5-6-29-11-13)3-2-4-16(19)25-17-7-18(21)23-9-15(17)20(22)27/h2-4,7-10,13H,5-6,11H2,1H3,(H2,22,27)(H,23,25)/t13-/m1/s1
InChIKeyMVKDTQQBYMSEMK-CYBMUJFWSA-N
MW413.87 g/mol
LogP3.41
Rot. Bonds6

About 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide

6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide (PubChem CID 170966081) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
PubChem CID170966081
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
SMILESCOc1c(Nc2cc(Cl)ncc2C(N)=O)cccc1-c1cnn([C@@H]2CCOC2)c1
InChIInChI=1S/C20H20ClN5O3/c1-28-19-14(12-8-24-26(10-12)13-5-6-29-11-13)3-2-4-16(19)25-17-7-18(21)23-9-15(17)20(22)27/h2-4,7-10,13H,5-6,11H2,1H3,(H2,22,27)(H,23,25)/t13-/m1/s1
InChIKeyMVKDTQQBYMSEMK-CYBMUJFWSA-N
XLogP3.41
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(oxan-4-yl)pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965738
2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]aniline
CID 170965371
6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide
CID 170965504
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(7S)-spiro[2.4]heptan-7-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965831
6-(cyclopropanecarbonylamino)-4-[3-[1-[(1S,2S)-2-fluorocyclopentyl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide
CID 170966064
4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide
CID 170965411
6-(cyclopropanecarbonylamino)-4-[3-(1-cyclopropylpyrazol-4-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965465
6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 174202291
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(7S)-4-oxaspiro[2.4]heptan-7-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 170965525
4-[3-[3-cyano-1-(oxolan-3-yl)pyrazol-4-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)pyridazine-3-carboxamide
CID 174209246
4-[3-[3-cyano-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)pyridazine-3-carboxamide
CID 170965623
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[4-(trideuteriomethoxy)oxolan-3-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 170966015

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide (CID 170966081) is 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide is COc1c(Nc2cc(Cl)ncc2C(N)=O)cccc1-c1cnn([C@@H]2CCOC2)c1.
What is the InChIKey of 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide?
The InChIKey is MVKDTQQBYMSEMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-28-19-14(12-8-24-26(10-12)13-5-6-29-11-13)3-2-4-16(19)25-17-7-18(21)23-9-15(17)20(22)27/h2-4,7-10,13H,5-6,11H2,1H3,(H2,22,27)(H,23,25)/t13-/m1/s1.
What are the key properties of 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide?
6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide has a molecular weight of 413.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 170966081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).