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

C23H23F4N5O2 — CID 90072379

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1
InChIInChI=1S/C23H23F4N5O2/c1-11-7-13(25)20(14(26)8-11)21-12(24)3-5-17(30-21)23(33)31-18-9-29-32(2)22(18)19-6-4-16(28)15(27)10-34-19/h3,5,7-9,15-16,19H,4,6,10,28H2,1-2H3,(H,31,33)/t15-,16-,19+/m1/s1
InChIKeyDPXYXADKTIGGSU-MDZRGWNJSA-N
MW477.46 g/mol
LogP3.98
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 90072379) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID90072379
Molecular FormulaC23H23F4N5O2
Molecular Weight477.46 g/mol
Exact Mass477.18
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1
InChIInChI=1S/C23H23F4N5O2/c1-11-7-13(25)20(14(26)8-11)21-12(24)3-5-17(30-21)23(33)31-18-9-29-32(2)22(18)19-6-4-16(28)15(27)10-34-19/h3,5,7-9,15-16,19H,4,6,10,28H2,1-2H3,(H,31,33)/t15-,16-,19+/m1/s1
InChIKeyDPXYXADKTIGGSU-MDZRGWNJSA-N
XLogP3.98
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide (CID 90072379) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-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-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide is Cc1cc(F)c(-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]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is DPXYXADKTIGGSU-MDZRGWNJSA-N. The full InChI is InChI=1S/C23H23F4N5O2/c1-11-7-13(25)20(14(26)8-11)21-12(24)3-5-17(30-21)23(33)31-18-9-29-32(2)22(18)19-6-4-16(28)15(27)10-34-19/h3,5,7-9,15-16,19H,4,6,10,28H2,1-2H3,(H,31,33)/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-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 477.46 g/mol, XLogP of 3.98, 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-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 90072379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).