[5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

C19H24F2N4OS — CID 174946377

IUPAC[5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CCCN1C(=O)c1ncsc1-c1cnc(NC(C)(C)C)cc1C(F)F
InChIInChI=1S/C19H24F2N4OS/c1-11-6-5-7-25(11)18(26)15-16(27-10-23-15)13-9-22-14(24-19(2,3)4)8-12(13)17(20)21/h8-11,17H,5-7H2,1-4H3,(H,22,24)/t11-/m0/s1
InChIKeyHFABLDBDWCKWQT-NSHDSACASA-N
MW394.49 g/mol
LogP4.98
Rot. Bonds4

About [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

[5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 174946377) has the molecular formula C19H24F2N4OS and a molecular weight of 394.49 g/mol. Its IUPAC name is [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
PubChem CID174946377
Molecular FormulaC19H24F2N4OS
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CCCN1C(=O)c1ncsc1-c1cnc(NC(C)(C)C)cc1C(F)F
InChIInChI=1S/C19H24F2N4OS/c1-11-6-5-7-25(11)18(26)15-16(27-10-23-15)13-9-22-14(24-19(2,3)4)8-12(13)17(20)21/h8-11,17H,5-7H2,1-4H3,(H,22,24)/t11-/m0/s1
InChIKeyHFABLDBDWCKWQT-NSHDSACASA-N
XLogP4.98
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 145391857
5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
CID 145391680
5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 159406617
ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 166919986
5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-4-(2-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
CID 145391792
5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-cyclobutyl-4-methyl-1,3-thiazole-2-carboxamide
CID 145391645
5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-N-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 161298838
5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide
CID 156527447
5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide
CID 137248104
5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide
CID 137252736
N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine
CID 166920112
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 158800123

Frequently Asked Questions

What is the IUPAC name of [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 174946377) is [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is C[C@H]1CCCN1C(=O)c1ncsc1-c1cnc(NC(C)(C)C)cc1C(F)F.
What is the InChIKey of [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is HFABLDBDWCKWQT-NSHDSACASA-N. The full InChI is InChI=1S/C19H24F2N4OS/c1-11-6-5-7-25(11)18(26)15-16(27-10-23-15)13-9-22-14(24-19(2,3)4)8-12(13)17(20)21/h8-11,17H,5-7H2,1-4H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
[5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 394.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 174946377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).