3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one

C20H27FN6O — CID 92622268

IUPAC3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCN(CCC(=O)N1CCC[C@H]1c1nnc2n1CCNCC2)c1cccc(F)c1
InChIInChI=1S/C20H27FN6O/c1-25(16-5-2-4-15(21)14-16)12-8-19(28)26-11-3-6-17(26)20-24-23-18-7-9-22-10-13-27(18)20/h2,4-5,14,17,22H,3,6-13H2,1H3/t17-/m0/s1
InChIKeyCBACDYGPROXRHE-KRWDZBQOSA-N
MW386.48 g/mol
LogP1.75
Rot. Bonds5

About 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one

3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 92622268) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID92622268
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCN(CCC(=O)N1CCC[C@H]1c1nnc2n1CCNCC2)c1cccc(F)c1
InChIInChI=1S/C20H27FN6O/c1-25(16-5-2-4-15(21)14-16)12-8-19(28)26-11-3-6-17(26)20-24-23-18-7-9-22-10-13-27(18)20/h2,4-5,14,17,22H,3,6-13H2,1H3/t17-/m0/s1
InChIKeyCBACDYGPROXRHE-KRWDZBQOSA-N
XLogP1.75
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 92624942
3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 55618338
2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95832869
2-(3-fluorophenyl)-2-methyl-1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 110262998
3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110265794
2-(2,4-difluorophenoxy)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]ethanone
CID 95833869
1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 110268524
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
2-(3-bromophenoxy)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51728745
N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
CID 94098662
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
5-[1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 110259110

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 92622268) is 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one is CN(CCC(=O)N1CCC[C@H]1c1nnc2n1CCNCC2)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CBACDYGPROXRHE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27FN6O/c1-25(16-5-2-4-15(21)14-16)12-8-19(28)26-11-3-6-17(26)20-24-23-18-7-9-22-10-13-27(18)20/h2,4-5,14,17,22H,3,6-13H2,1H3/t17-/m0/s1.
What are the key properties of 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 386.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92622268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).