(4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C14H16FN5O — CID 139458258

IUPAC(4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCN1CC2CN(C(=O)c3ccc4n[nH]nc4c3F)CC2C1
InChIInChI=1S/C14H16FN5O/c1-19-4-8-6-20(7-9(8)5-19)14(21)10-2-3-11-13(12(10)15)17-18-16-11/h2-3,8-9H,4-7H2,1H3,(H,16,17,18)
InChIKeyGWPYJFZSDAEGFV-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.73
Rot. Bonds1

About (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

(4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 139458258) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID139458258
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name(4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCN1CC2CN(C(=O)c3ccc4n[nH]nc4c3F)CC2C1
InChIInChI=1S/C14H16FN5O/c1-19-4-8-6-20(7-9(8)5-19)14(21)10-2-3-11-13(12(10)15)17-18-16-11/h2-3,8-9H,4-7H2,1H3,(H,16,17,18)
InChIKeyGWPYJFZSDAEGFV-UHFFFAOYSA-N
XLogP0.73
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone with MolForge

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Related Compounds

N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 25218675
N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 11703749
US10669268, Example 19.02
CID 118270486
US10669268, Example 19.18
CID 73507141
US10669268, Example 19.19
CID 73507144
US10669268, Example 15.14
CID 118270362
N-benzyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 6411690
US10669268, Example 1.22
CID 73504784
US10669268, Example 15.07
CID 73505008
US10669268, Example 19.21
CID 73507140
US10669268, Example 19.17
CID 73507142
US10669268, Example 1.01
CID 118270503

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 139458258) is (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is CN1CC2CN(C(=O)c3ccc4n[nH]nc4c3F)CC2C1.
What is the InChIKey of (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is GWPYJFZSDAEGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-19-4-8-6-20(7-9(8)5-19)14(21)10-2-3-11-13(12(10)15)17-18-16-11/h2-3,8-9H,4-7H2,1H3,(H,16,17,18).
What are the key properties of (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
(4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 289.31 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2H-benzotriazol-5-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 139458258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).