(2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide

C24H26F2N4O2 — CID 118044687

IUPAC(2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N(CCC#N)C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C24H26F2N4O2/c1-14(31)22(32)30(11-5-10-27)13-24-9-8-16(23(24,2)3)15-12-19(28-29-21(15)24)20-17(25)6-4-7-18(20)26/h4,6-7,12,14,16,31H,5,8-9,11,13H2,1-3H3/t14-,16-,24-/m0/s1
InChIKeyIECWPEHOAGHLMQ-ZYXJOJAPSA-N
MW440.49 g/mol
LogP3.70
Rot. Bonds6

About (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide

(2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide (PubChem CID 118044687) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide
PubChem CID118044687
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name(2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N(CCC#N)C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C24H26F2N4O2/c1-14(31)22(32)30(11-5-10-27)13-24-9-8-16(23(24,2)3)15-12-19(28-29-21(15)24)20-17(25)6-4-7-18(20)26/h4,6-7,12,14,16,31H,5,8-9,11,13H2,1-3H3/t14-,16-,24-/m0/s1
InChIKeyIECWPEHOAGHLMQ-ZYXJOJAPSA-N
XLogP3.70
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide (CID 118044687) is (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N(CCC#N)C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C.
What is the InChIKey of (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide?
The InChIKey is IECWPEHOAGHLMQ-ZYXJOJAPSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-14(31)22(32)30(11-5-10-27)13-24-9-8-16(23(24,2)3)15-12-19(28-29-21(15)24)20-17(25)6-4-7-18(20)26/h4,6-7,12,14,16,31H,5,8-9,11,13H2,1-3H3/t14-,16-,24-/m0/s1.
What are the key properties of (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide?
(2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide has a molecular weight of 440.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 118044687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).