5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine

C24H29F2N7O — CID 155567732

IUPAC5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine
SMILESCCN(c1cc(F)cc(F)c1)c1nc(NC2[C@@H]3CC[C@H]2CN(c2ccnc(OC)c2)C3)nn1C
InChIInChI=1S/C24H29F2N7O/c1-4-33(20-10-17(25)9-18(26)11-20)24-29-23(30-31(24)2)28-22-15-5-6-16(22)14-32(13-15)19-7-8-27-21(12-19)34-3/h7-12,15-16,22H,4-6,13-14H2,1-3H3,(H,28,30)/t15-,16+,22?
InChIKeyRHENVMNEVGZWAP-XVQYUUQNSA-N
MW469.54 g/mol
LogP3.98
Rot. Bonds7

About 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine

5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 155567732) has the molecular formula C24H29F2N7O and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine
PubChem CID155567732
Molecular FormulaC24H29F2N7O
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Name5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine
SMILESCCN(c1cc(F)cc(F)c1)c1nc(NC2[C@@H]3CC[C@H]2CN(c2ccnc(OC)c2)C3)nn1C
InChIInChI=1S/C24H29F2N7O/c1-4-33(20-10-17(25)9-18(26)11-20)24-29-23(30-31(24)2)28-22-15-5-6-16(22)14-32(13-15)19-7-8-27-21(12-19)34-3/h7-12,15-16,22H,4-6,13-14H2,1-3H3,(H,28,30)/t15-,16+,22?
InChIKeyRHENVMNEVGZWAP-XVQYUUQNSA-N
XLogP3.98
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine (CID 155567732) is 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine is CCN(c1cc(F)cc(F)c1)c1nc(NC2[C@@H]3CC[C@H]2CN(c2ccnc(OC)c2)C3)nn1C.
What is the InChIKey of 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine?
The InChIKey is RHENVMNEVGZWAP-XVQYUUQNSA-N. The full InChI is InChI=1S/C24H29F2N7O/c1-4-33(20-10-17(25)9-18(26)11-20)24-29-23(30-31(24)2)28-22-15-5-6-16(22)14-32(13-15)19-7-8-27-21(12-19)34-3/h7-12,15-16,22H,4-6,13-14H2,1-3H3,(H,28,30)/t15-,16+,22?.
What are the key properties of 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine?
5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 469.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-difluorophenyl)-5-N-ethyl-3-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 155567732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).