N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide

C23H24F3N5O3 — CID 86713898

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1
InChIInChI=1S/C23H24F3N5O3/c1-31-22(20-8-6-17(27)16(26)11-34-20)19(10-28-31)30-23(32)18-7-5-14(24)21(29-18)13-4-3-12(33-2)9-15(13)25/h3-5,7,9-10,16-17,20H,6,8,11,27H2,1-2H3,(H,30,32)/t16-,17-,20+/m1/s1
InChIKeyKPTBMNUTTIWVDG-HLIPFELVSA-N
MW475.47 g/mol
LogP3.54
Rot. Bonds5

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide (PubChem CID 86713898) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide
PubChem CID86713898
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1
InChIInChI=1S/C23H24F3N5O3/c1-31-22(20-8-6-17(27)16(26)11-34-20)19(10-28-31)30-23(32)18-7-5-14(24)21(29-18)13-4-3-12(33-2)9-15(13)25/h3-5,7,9-10,16-17,20H,6,8,11,27H2,1-2H3,(H,30,32)/t16-,17-,20+/m1/s1
InChIKeyKPTBMNUTTIWVDG-HLIPFELVSA-N
XLogP3.54
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide (CID 86713898) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide is COc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide?
The InChIKey is KPTBMNUTTIWVDG-HLIPFELVSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-31-22(20-8-6-17(27)16(26)11-34-20)19(10-28-31)30-23(32)18-7-5-14(24)21(29-18)13-4-3-12(33-2)9-15(13)25/h3-5,7,9-10,16-17,20H,6,8,11,27H2,1-2H3,(H,30,32)/t16-,17-,20+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-5-fluoro-6-(2-fluoro-4-methoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 86713898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).