[2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid

C17H16F2N6O3S — CID 175191623

IUPAC[2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid
SMILESCC1(C)CCC1NC(=O)c1nc(N(C#N)c2cc(F)nc(F)c2)sc1NC(=O)O
InChIInChI=1S/C17H16F2N6O3S/c1-17(2)4-3-9(17)21-13(26)12-14(24-16(27)28)29-15(23-12)25(7-20)8-5-10(18)22-11(19)6-8/h5-6,9,24H,3-4H2,1-2H3,(H,21,26)(H,27,28)
InChIKeyVTKCBSLCCLWOGV-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.44
Rot. Bonds5

About [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid

[2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid (PubChem CID 175191623) has the molecular formula C17H16F2N6O3S and a molecular weight of 422.42 g/mol. Its IUPAC name is [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid
PubChem CID175191623
Molecular FormulaC17H16F2N6O3S
Molecular Weight422.42 g/mol
Exact Mass422.10
IUPAC Name[2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid
SMILESCC1(C)CCC1NC(=O)c1nc(N(C#N)c2cc(F)nc(F)c2)sc1NC(=O)O
InChIInChI=1S/C17H16F2N6O3S/c1-17(2)4-3-9(17)21-13(26)12-14(24-16(27)28)29-15(23-12)25(7-20)8-5-10(18)22-11(19)6-8/h5-6,9,24H,3-4H2,1-2H3,(H,21,26)(H,27,28)
InChIKeyVTKCBSLCCLWOGV-UHFFFAOYSA-N
XLogP3.44
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 146644944
2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide
CID 146649773
6-(3,5-difluoroanilino)-N-(2,2-dimethylcyclobutyl)-3-methylpyrazine-2-carboxamide
CID 155352178
6-(3,5-difluoroanilino)-N-(2,2-dimethylcyclobutyl)-4-methoxy-3-methylpyridine-2-carboxamide
CID 162691550
N-(2,2-dimethylcyclobutyl)-6-[(2-fluoro-4-pyridinyl)amino]-3-hydroxypyridine-2-carboxamide
CID 155350650
5-(3,5-difluoroanilino)-N-(2,2-dimethylcyclobutyl)-1H-pyrazolo[3,4-c]pyridine-7-carboxamide
CID 155341280
N-cyclobutyl-2-[(2-fluoro-6-methyl-4-pyridinyl)-methylamino]-5-methyl-1,3-thiazole-4-carboxamide
CID 162375240
N-(2,2-dimethylcyclopentyl)-6-fluoropyridine-2-carboxamide
CID 115498008
N-(2,2-dimethylcyclobutyl)-1H-1,2,4-triazole-5-carboxamide
CID 130556518
N-(2,2-dimethylcyclopentyl)-2-fluoropyridine-4-carboxamide
CID 79833930
N-(2,2-dimethylcyclopentyl)-3,5-difluoro-4-hydrazinylbenzamide
CID 79873342
5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide
CID 164822687

Frequently Asked Questions

What is the IUPAC name of [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid?
The IUPAC name of [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid (CID 175191623) is [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid.
What is the SMILES notation for [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid?
The canonical SMILES for [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid is CC1(C)CCC1NC(=O)c1nc(N(C#N)c2cc(F)nc(F)c2)sc1NC(=O)O.
What is the InChIKey of [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid?
The InChIKey is VTKCBSLCCLWOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O3S/c1-17(2)4-3-9(17)21-13(26)12-14(24-16(27)28)29-15(23-12)25(7-20)8-5-10(18)22-11(19)6-8/h5-6,9,24H,3-4H2,1-2H3,(H,21,26)(H,27,28).
What are the key properties of [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid?
[2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid has a molecular weight of 422.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-4-[(2,2-dimethylcyclobutyl)carbamoyl]-1,3-thiazol-5-yl]carbamic acid is sourced from PubChem (CID 175191623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).