(2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide

C16H17F5N6O — CID 140943588

IUPAC(2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide
SMILESCc1nn([C@@](C)(C(N)=O)C(F)F)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C16H17F5N6O/c1-7-10(6-27(26-7)15(2,12(17)18)13(22)28)24-14-23-5-9(16(19,20)21)11(25-14)8-3-4-8/h5-6,8,12H,3-4H2,1-2H3,(H2,22,28)(H,23,24,25)/t15-/m1/s1
InChIKeyOJEGNSGQJSRYSC-OAHLLOKOSA-N
MW404.34 g/mol
LogP3.09
Rot. Bonds6

About (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide

(2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide (PubChem CID 140943588) has the molecular formula C16H17F5N6O and a molecular weight of 404.34 g/mol. Its IUPAC name is (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide
PubChem CID140943588
Molecular FormulaC16H17F5N6O
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name(2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide
SMILESCc1nn([C@@](C)(C(N)=O)C(F)F)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C16H17F5N6O/c1-7-10(6-27(26-7)15(2,12(17)18)13(22)28)24-14-23-5-9(16(19,20)21)11(25-14)8-3-4-8/h5-6,8,12H,3-4H2,1-2H3,(H2,22,28)(H,23,24,25)/t15-/m1/s1
InChIKeyOJEGNSGQJSRYSC-OAHLLOKOSA-N
XLogP3.09
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide?
The IUPAC name of (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide (CID 140943588) is (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide?
The canonical SMILES for (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide is Cc1nn([C@@](C)(C(N)=O)C(F)F)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide?
The InChIKey is OJEGNSGQJSRYSC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17F5N6O/c1-7-10(6-27(26-7)15(2,12(17)18)13(22)28)24-14-23-5-9(16(19,20)21)11(25-14)8-3-4-8/h5-6,8,12H,3-4H2,1-2H3,(H2,22,28)(H,23,24,25)/t15-/m1/s1.
What are the key properties of (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide?
(2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide has a molecular weight of 404.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3,3-difluoro-2-methylpropanamide is sourced from PubChem (CID 140943588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).