(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide

C23H21F4N5O3 — CID 164734529

IUPAC(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cnc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C23H21F4N5O3/c1-14(31-9-6-23(26,27)17(13-31)15-4-7-32(34)8-5-15)22(33)30-20-11-29-21(12-28-20)35-19-3-2-16(24)10-18(19)25/h2-5,7-8,10-12,14,17H,6,9,13H2,1H3,(H,28,30,33)/t14-,17+/m0/s1
InChIKeyUOCITXUZOXOHLH-WMLDXEAASA-N
MW491.45 g/mol
LogP3.63
Rot. Bonds6

About (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide

(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide (PubChem CID 164734529) has the molecular formula C23H21F4N5O3 and a molecular weight of 491.45 g/mol. Its IUPAC name is (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide
PubChem CID164734529
Molecular FormulaC23H21F4N5O3
Molecular Weight491.45 g/mol
Exact Mass491.16
IUPAC Name(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cnc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C23H21F4N5O3/c1-14(31-9-6-23(26,27)17(13-31)15-4-7-32(34)8-5-15)22(33)30-20-11-29-21(12-28-20)35-19-3-2-16(24)10-18(19)25/h2-5,7-8,10-12,14,17H,6,9,13H2,1H3,(H,28,30,33)/t14-,17+/m0/s1
InChIKeyUOCITXUZOXOHLH-WMLDXEAASA-N
XLogP3.63
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide (CID 164734529) is (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide is C[C@@H](C(=O)Nc1cnc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.
What is the InChIKey of (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide?
The InChIKey is UOCITXUZOXOHLH-WMLDXEAASA-N. The full InChI is InChI=1S/C23H21F4N5O3/c1-14(31-9-6-23(26,27)17(13-31)15-4-7-32(34)8-5-15)22(33)30-20-11-29-21(12-28-20)35-19-3-2-16(24)10-18(19)25/h2-5,7-8,10-12,14,17H,6,9,13H2,1H3,(H,28,30,33)/t14-,17+/m0/s1.
What are the key properties of (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide?
(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide has a molecular weight of 491.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide is sourced from PubChem (CID 164734529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).