(7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C23H23F4N5O — CID 66547659

IUPAC(7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(C#N)cnc43)c(F)cc2F)C1(F)F
InChIInChI=1S/C23H23F4N5O/c1-21(2)23(26,27)22(3,32-19(29)11-33-21)14-7-18(16(25)8-15(14)24)31-17-5-4-13-6-12(9-28)10-30-20(13)17/h6-8,10,17,31H,4-5,11H2,1-3H3,(H2,29,32)/t17-,22+/m0/s1
InChIKeyZXPMSLQQIPEYLP-HTAPYJJXSA-N
MW461.46 g/mol
LogP4.35
Rot. Bonds3

About (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

(7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 66547659) has the molecular formula C23H23F4N5O and a molecular weight of 461.46 g/mol. Its IUPAC name is (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID66547659
Molecular FormulaC23H23F4N5O
Molecular Weight461.46 g/mol
Exact Mass461.18
IUPAC Name(7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(C#N)cnc43)c(F)cc2F)C1(F)F
InChIInChI=1S/C23H23F4N5O/c1-21(2)23(26,27)22(3,32-19(29)11-33-21)14-7-18(16(25)8-15(14)24)31-17-5-4-13-6-12(9-28)10-30-20(13)17/h6-8,10,17,31H,4-5,11H2,1-3H3,(H2,29,32)/t17-,22+/m0/s1
InChIKeyZXPMSLQQIPEYLP-HTAPYJJXSA-N
XLogP4.35
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 66547659) is (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(C#N)cnc43)c(F)cc2F)C1(F)F.
What is the InChIKey of (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is ZXPMSLQQIPEYLP-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H23F4N5O/c1-21(2)23(26,27)22(3,32-19(29)11-33-21)14-7-18(16(25)8-15(14)24)31-17-5-4-13-6-12(9-28)10-30-20(13)17/h6-8,10,17,31H,4-5,11H2,1-3H3,(H2,29,32)/t17-,22+/m0/s1.
What are the key properties of (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
(7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 461.46 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 66547659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).