(2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

C9H9F2N3O — CID 90385278

IUPAC(2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCNC(=O)c1n[nH]c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C9H9F2N3O/c1-12-8(15)6-5-3-2-4(3)9(10,11)7(5)14-13-6/h3-4H,2H2,1H3,(H,12,15)(H,13,14)/t3-,4+/m0/s1
InChIKeyZFXWUYRAWKLVSW-IUYQGCFVSA-N
MW213.19 g/mol
LogP0.98
Rot. Bonds1

About (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

(2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (PubChem CID 90385278) has the molecular formula C9H9F2N3O and a molecular weight of 213.19 g/mol. Its IUPAC name is (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.

Molecular Properties

Compound Name(2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
PubChem CID90385278
Molecular FormulaC9H9F2N3O
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name(2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCNC(=O)c1n[nH]c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C9H9F2N3O/c1-12-8(15)6-5-3-2-4(3)9(10,11)7(5)14-13-6/h3-4H,2H2,1H3,(H,12,15)(H,13,14)/t3-,4+/m0/s1
InChIKeyZFXWUYRAWKLVSW-IUYQGCFVSA-N
XLogP0.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
CID 44229278
(2S,4R)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 90385272
(2S)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 90385804
(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 117635316
(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 118967301
(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 118971779
(2S,4R)-5,5-difluoro-N,7-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 118971782
(2S,4R)-7-tert-butyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 121289997
(2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 121291962
(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 121291963
N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123490197
6,6-difluoro-N,4-dimethyl-4,5-dihydro-1H-cyclopenta[d]pyrazole-3-carboxamide
CID 123580672

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The IUPAC name of (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (CID 90385278) is (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.
What is the SMILES notation for (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The canonical SMILES for (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is CNC(=O)c1n[nH]c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The InChIKey is ZFXWUYRAWKLVSW-IUYQGCFVSA-N. The full InChI is InChI=1S/C9H9F2N3O/c1-12-8(15)6-5-3-2-4(3)9(10,11)7(5)14-13-6/h3-4H,2H2,1H3,(H,12,15)(H,13,14)/t3-,4+/m0/s1.
What are the key properties of (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
(2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide has a molecular weight of 213.19 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is sourced from PubChem (CID 90385278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).