N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C22H23F3N6O — CID 58464776

IUPACN-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)c1N1CCC[C@@H](N)CC1
InChIInChI=1S/C22H23F3N6O/c1-30-22(31-10-3-4-13(26)9-11-31)18(12-27-30)29-21(32)17-8-7-16(25)20(28-17)19-14(23)5-2-6-15(19)24/h2,5-8,12-13H,3-4,9-11,26H2,1H3,(H,29,32)/t13-/m1/s1
InChIKeyLCLHYQYLXQMIBR-CYBMUJFWSA-N
MW444.46 g/mol
LogP3.47
Rot. Bonds4

About N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 58464776) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID58464776
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC NameN-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)c1N1CCC[C@@H](N)CC1
InChIInChI=1S/C22H23F3N6O/c1-30-22(31-10-3-4-13(26)9-11-31)18(12-27-30)29-21(32)17-8-7-16(25)20(28-17)19-14(23)5-2-6-15(19)24/h2,5-8,12-13H,3-4,9-11,26H2,1H3,(H,29,32)/t13-/m1/s1
InChIKeyLCLHYQYLXQMIBR-CYBMUJFWSA-N
XLogP3.47
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 58464776) is N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)c1N1CCC[C@@H](N)CC1.
What is the InChIKey of N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is LCLHYQYLXQMIBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-30-22(31-10-3-4-13(26)9-11-31)18(12-27-30)29-21(32)17-8-7-16(25)20(28-17)19-14(23)5-2-6-15(19)24/h2,5-8,12-13H,3-4,9-11,26H2,1H3,(H,29,32)/t13-/m1/s1.
What are the key properties of N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 58464776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).