N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide

C15H15ClFN3O2 — CID 96570446

IUPACN-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](C)[C@@H](O)c2c(F)cccc2Cl)cn1
InChIInChI=1S/C15H15ClFN3O2/c1-8-6-19-12(7-18-8)15(22)20-9(2)14(21)13-10(16)4-3-5-11(13)17/h3-7,9,14,21H,1-2H3,(H,20,22)/t9-,14-/m1/s1
InChIKeyOPKCDHJZYHFBPE-YMTOWFKASA-N
MW323.76 g/mol
LogP2.43
Rot. Bonds4

About N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide

N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide (PubChem CID 96570446) has the molecular formula C15H15ClFN3O2 and a molecular weight of 323.76 g/mol. Its IUPAC name is N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide
PubChem CID96570446
Molecular FormulaC15H15ClFN3O2
Molecular Weight323.76 g/mol
Exact Mass323.08
IUPAC NameN-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](C)[C@@H](O)c2c(F)cccc2Cl)cn1
InChIInChI=1S/C15H15ClFN3O2/c1-8-6-19-12(7-18-8)15(22)20-9(2)14(21)13-10(16)4-3-5-11(13)17/h3-7,9,14,21H,1-2H3,(H,20,22)/t9-,14-/m1/s1
InChIKeyOPKCDHJZYHFBPE-YMTOWFKASA-N
XLogP2.43
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide (CID 96570446) is N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@H](C)[C@@H](O)c2c(F)cccc2Cl)cn1.
What is the InChIKey of N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide?
The InChIKey is OPKCDHJZYHFBPE-YMTOWFKASA-N. The full InChI is InChI=1S/C15H15ClFN3O2/c1-8-6-19-12(7-18-8)15(22)20-9(2)14(21)13-10(16)4-3-5-11(13)17/h3-7,9,14,21H,1-2H3,(H,20,22)/t9-,14-/m1/s1.
What are the key properties of N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide?
N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide has a molecular weight of 323.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 96570446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).