[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid

C16H19F2N7O3S — CID 178147172

IUPAC[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
SMILESCc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2(F)F)s1
InChIInChI=1S/C16H19F2N7O3S/c1-9-7-20-13(29-9)23-14(26)24(2)10-8-25(6-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28/h3,5,7,10H,4,6,8H2,1-2H3,(H,27,28)(H,19,21,22)(H,20,23,26)
InChIKeyCUTJKXUECAOYEL-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.71
Rot. Bonds4

About [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid

[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid (PubChem CID 178147172) has the molecular formula C16H19F2N7O3S and a molecular weight of 427.44 g/mol. Its IUPAC name is [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
PubChem CID178147172
Molecular FormulaC16H19F2N7O3S
Molecular Weight427.44 g/mol
Exact Mass427.12
IUPAC Name[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
SMILESCc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2(F)F)s1
InChIInChI=1S/C16H19F2N7O3S/c1-9-7-20-13(29-9)23-14(26)24(2)10-8-25(6-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28/h3,5,7,10H,4,6,8H2,1-2H3,(H,27,28)(H,19,21,22)(H,20,23,26)
InChIKeyCUTJKXUECAOYEL-UHFFFAOYSA-N
XLogP2.71
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
CID 178147443
[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane
CID 178147438
(1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178146908
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147358
(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147374
(1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147203
[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147275
[(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147485
ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147066
(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147280
[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147176
[(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147090

Frequently Asked Questions

What is the IUPAC name of [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid (CID 178147172) is [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid is Cc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2(F)F)s1.
What is the InChIKey of [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The InChIKey is CUTJKXUECAOYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N7O3S/c1-9-7-20-13(29-9)23-14(26)24(2)10-8-25(6-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28/h3,5,7,10H,4,6,8H2,1-2H3,(H,27,28)(H,19,21,22)(H,20,23,26).
What are the key properties of [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
[2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid has a molecular weight of 427.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,4-difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 178147172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).