(2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide

C19H19F6N5O2 — CID 163237776

IUPAC(2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)[C@@H](c2cn(CC(F)(F)F)c(=O)cn2)C1
InChIInChI=1S/C19H19F6N5O2/c1-11(17(32)28-15-3-2-12(20)6-27-15)29-5-4-18(21,22)13(8-29)14-9-30(10-19(23,24)25)16(31)7-26-14/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,27,28,32)/t11-,13+/m0/s1
InChIKeyLNUMATNSGNOBCF-WCQYABFASA-N
MW463.38 g/mol
LogP2.79
Rot. Bonds5

About (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide

(2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (PubChem CID 163237776) has the molecular formula C19H19F6N5O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
PubChem CID163237776
Molecular FormulaC19H19F6N5O2
Molecular Weight463.38 g/mol
Exact Mass463.14
IUPAC Name(2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)[C@@H](c2cn(CC(F)(F)F)c(=O)cn2)C1
InChIInChI=1S/C19H19F6N5O2/c1-11(17(32)28-15-3-2-12(20)6-27-15)29-5-4-18(21,22)13(8-29)14-9-30(10-19(23,24)25)16(31)7-26-14/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,27,28,32)/t11-,13+/m0/s1
InChIKeyLNUMATNSGNOBCF-WCQYABFASA-N
XLogP2.79
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The IUPAC name of (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (CID 163237776) is (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)[C@@H](c2cn(CC(F)(F)F)c(=O)cn2)C1.
What is the InChIKey of (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The InChIKey is LNUMATNSGNOBCF-WCQYABFASA-N. The full InChI is InChI=1S/C19H19F6N5O2/c1-11(17(32)28-15-3-2-12(20)6-27-15)29-5-4-18(21,22)13(8-29)14-9-30(10-19(23,24)25)16(31)7-26-14/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,27,28,32)/t11-,13+/m0/s1.
What are the key properties of (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
(2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide has a molecular weight of 463.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-4,4-difluoro-3-[5-oxo-4-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is sourced from PubChem (CID 163237776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).