(2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide

C17H20F2N6O2 — CID 92555673

IUPAC(2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide
SMILESCc1cc2nc([C@H](C)NC(=O)[C@H](C)n3nc(C(F)F)cc3C)cc(=O)n2[nH]1
InChIInChI=1S/C17H20F2N6O2/c1-8-5-14-21-12(7-15(26)25(14)22-8)10(3)20-17(27)11(4)24-9(2)6-13(23-24)16(18)19/h5-7,10-11,16,22H,1-4H3,(H,20,27)/t10-,11-/m0/s1
InChIKeyVAPYJGGKCQSXOV-QWRGUYRKSA-N
MW378.38 g/mol
LogP2.21
Rot. Bonds5

About (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide

(2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide (PubChem CID 92555673) has the molecular formula C17H20F2N6O2 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide
PubChem CID92555673
Molecular FormulaC17H20F2N6O2
Molecular Weight378.38 g/mol
Exact Mass378.16
IUPAC Name(2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide
SMILESCc1cc2nc([C@H](C)NC(=O)[C@H](C)n3nc(C(F)F)cc3C)cc(=O)n2[nH]1
InChIInChI=1S/C17H20F2N6O2/c1-8-5-14-21-12(7-15(26)25(14)22-8)10(3)20-17(27)11(4)24-9(2)6-13(23-24)16(18)19/h5-7,10-11,16,22H,1-4H3,(H,20,27)/t10-,11-/m0/s1
InChIKeyVAPYJGGKCQSXOV-QWRGUYRKSA-N
XLogP2.21
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide (CID 92555673) is (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide is Cc1cc2nc([C@H](C)NC(=O)[C@H](C)n3nc(C(F)F)cc3C)cc(=O)n2[nH]1.
What is the InChIKey of (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide?
The InChIKey is VAPYJGGKCQSXOV-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H20F2N6O2/c1-8-5-14-21-12(7-15(26)25(14)22-8)10(3)20-17(27)11(4)24-9(2)6-13(23-24)16(18)19/h5-7,10-11,16,22H,1-4H3,(H,20,27)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide?
(2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide has a molecular weight of 378.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]propanamide is sourced from PubChem (CID 92555673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).