(2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride

C18H23ClF3N5O2 — CID 129251260

IUPAC(2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride
SMILESCC(C)[C@H](O)C(=O)N[C@@]1(c2ccnc3nccnc23)CNC[C@H](C(F)(F)F)C1.Cl
InChIInChI=1S/C18H22F3N5O2.ClH/c1-10(2)14(27)16(28)26-17(7-11(8-22-9-17)18(19,20)21)12-3-4-24-15-13(12)23-5-6-25-15;/h3-6,10-11,14,22,27H,7-9H2,1-2H3,(H,26,28);1H/t11-,14+,17-;/m1./s1
InChIKeyPQWZTJLUBRKPEA-WRLYLFSHSA-N
MW433.86 g/mol
LogP1.95
Rot. Bonds4

About (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride

(2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride (PubChem CID 129251260) has the molecular formula C18H23ClF3N5O2 and a molecular weight of 433.86 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride
PubChem CID129251260
Molecular FormulaC18H23ClF3N5O2
Molecular Weight433.86 g/mol
Exact Mass433.15
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride
SMILESCC(C)[C@H](O)C(=O)N[C@@]1(c2ccnc3nccnc23)CNC[C@H](C(F)(F)F)C1.Cl
InChIInChI=1S/C18H22F3N5O2.ClH/c1-10(2)14(27)16(28)26-17(7-11(8-22-9-17)18(19,20)21)12-3-4-24-15-13(12)23-5-6-25-15;/h3-6,10-11,14,22,27H,7-9H2,1-2H3,(H,26,28);1H/t11-,14+,17-;/m1./s1
InChIKeyPQWZTJLUBRKPEA-WRLYLFSHSA-N
XLogP1.95
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride (CID 129251260) is (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride is CC(C)[C@H](O)C(=O)N[C@@]1(c2ccnc3nccnc23)CNC[C@H](C(F)(F)F)C1.Cl.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride?
The InChIKey is PQWZTJLUBRKPEA-WRLYLFSHSA-N. The full InChI is InChI=1S/C18H22F3N5O2.ClH/c1-10(2)14(27)16(28)26-17(7-11(8-22-9-17)18(19,20)21)12-3-4-24-15-13(12)23-5-6-25-15;/h3-6,10-11,14,22,27H,7-9H2,1-2H3,(H,26,28);1H/t11-,14+,17-;/m1./s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride?
(2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride has a molecular weight of 433.86 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-N-[(3S,5R)-3-pyrido[2,3-b]pyrazin-8-yl-5-(trifluoromethyl)piperidin-3-yl]butanamide;hydrochloride is sourced from PubChem (CID 129251260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).