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

C22H21F4N5O2 — CID 86713895

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCn1ncc(NC(=O)c2ccc(F)c(-c3cc(F)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C22H21F4N5O2/c1-31-21(19-7-5-16(27)15(26)10-33-19)18(9-28-31)30-22(32)17-6-4-14(25)20(29-17)12-8-11(23)2-3-13(12)24/h2-4,6,8-9,15-16,19H,5,7,10,27H2,1H3,(H,30,32)/t15-,16-,19+/m1/s1
InChIKeyCAJSANGVKMHSCI-MDZRGWNJSA-N
MW463.44 g/mol
LogP3.67
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 86713895) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID86713895
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCn1ncc(NC(=O)c2ccc(F)c(-c3cc(F)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C22H21F4N5O2/c1-31-21(19-7-5-16(27)15(26)10-33-19)18(9-28-31)30-22(32)17-6-4-14(25)20(29-17)12-8-11(23)2-3-13(12)24/h2-4,6,8-9,15-16,19H,5,7,10,27H2,1H3,(H,30,32)/t15-,16-,19+/m1/s1
InChIKeyCAJSANGVKMHSCI-MDZRGWNJSA-N
XLogP3.67
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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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]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 86713895) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide is Cn1ncc(NC(=O)c2ccc(F)c(-c3cc(F)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is CAJSANGVKMHSCI-MDZRGWNJSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c1-31-21(19-7-5-16(27)15(26)10-33-19)18(9-28-31)30-22(32)17-6-4-14(25)20(29-17)12-8-11(23)2-3-13(12)24/h2-4,6,8-9,15-16,19H,5,7,10,27H2,1H3,(H,30,32)/t15-,16-,19+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 463.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 86713895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).