N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide

C22H27FN4O2 — CID 92634952

IUPACN-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCCN(C(=O)C(C)(C)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C22H27FN4O2/c1-15-13-25-19(14-24-15)20(28)26-18-5-4-11-27(12-10-18)21(29)22(2,3)16-6-8-17(23)9-7-16/h6-9,13-14,18H,4-5,10-12H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyULRSTEJHHXWAHU-SFHVURJKSA-N
MW398.48 g/mol
LogP3.01
Rot. Bonds4

About N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide

N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide (PubChem CID 92634952) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide
PubChem CID92634952
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCCN(C(=O)C(C)(C)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C22H27FN4O2/c1-15-13-25-19(14-24-15)20(28)26-18-5-4-11-27(12-10-18)21(29)22(2,3)16-6-8-17(23)9-7-16/h6-9,13-14,18H,4-5,10-12H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyULRSTEJHHXWAHU-SFHVURJKSA-N
XLogP3.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-6-[(3S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]piperidin-3-yl]pyridine-3-carboxamide
CID 92636902
N-[(4R)-1-(1-ethylpyrazole-3-carbonyl)azepan-4-yl]-5-methylpyrazine-2-carboxamide
CID 92634374
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 119622987
2-(4-fluorophenyl)-2-methyl-1-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110246474
N-[(4R)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide
CID 92634943
N-[1-[3-(4-fluorophenyl)propanoyl]azepan-4-yl]pyrazine-2-carboxamide
CID 110248463
5-(cyclooctylcarbamoyl)pyrazine-2-carboxylic acid
CID 120684742
N-[5-[(3R)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide
CID 97343192
2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119560156
N-cyclopentyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 109182203
5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide
CID 95806215
5-methyl-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazine-2-carboxamide
CID 91631451

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide (CID 92634952) is N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2CCCN(C(=O)C(C)(C)c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide?
The InChIKey is ULRSTEJHHXWAHU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-15-13-25-19(14-24-15)20(28)26-18-5-4-11-27(12-10-18)21(29)22(2,3)16-6-8-17(23)9-7-16/h6-9,13-14,18H,4-5,10-12H2,1-3H3,(H,26,28)/t18-/m0/s1.
What are the key properties of N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide?
N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[2-(4-fluorophenyl)-2-methylpropanoyl]azepan-4-yl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 92634952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).