[3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol

C24H21F2N7O — CID 135287565

IUPAC[3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol
SMILESCC1(C)[C@H]2CC[C@@]1(c1ccnc(-c3n[nH]c(CO)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H21F2N7O/c1-23(2)13-6-8-24(23,17-7-9-27-21(28-17)22-29-18(11-34)31-33-22)20-12(13)10-16(30-32-20)19-14(25)4-3-5-15(19)26/h3-5,7,9-10,13,34H,6,8,11H2,1-2H3,(H,29,31,33)/t13-,24+/m0/s1
InChIKeySGKLAUVKODCFHZ-RKNYENMMSA-N
MW461.48 g/mol
LogP3.69
Rot. Bonds4

About [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol

[3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol (PubChem CID 135287565) has the molecular formula C24H21F2N7O and a molecular weight of 461.48 g/mol. Its IUPAC name is [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol
PubChem CID135287565
Molecular FormulaC24H21F2N7O
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name[3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol
SMILESCC1(C)[C@H]2CC[C@@]1(c1ccnc(-c3n[nH]c(CO)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H21F2N7O/c1-23(2)13-6-8-24(23,17-7-9-27-21(28-17)22-29-18(11-34)31-33-22)20-12(13)10-16(30-32-20)19-14(25)4-3-5-15(19)26/h3-5,7,9-10,13,34H,6,8,11H2,1-2H3,(H,29,31,33)/t13-,24+/m0/s1
InChIKeySGKLAUVKODCFHZ-RKNYENMMSA-N
XLogP3.69
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol with MolForge

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Related Compounds

[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol
CID 135296101
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288586
(2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol
CID 135287914
(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297422
(1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 159991677
2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide
CID 139432445
2-[4-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]propane-1,3-diol
CID 139432078
3-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-1-yl]propane-1,2-diol
CID 139432254
5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide
CID 135296089
3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide
CID 139432559
(2R)-3-[[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]amino]propane-1,2-diol
CID 135296007
(2S)-1-[[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 142341356

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol?
The IUPAC name of [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol (CID 135287565) is [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol.
What is the SMILES notation for [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol?
The canonical SMILES for [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol is CC1(C)[C@H]2CC[C@@]1(c1ccnc(-c3n[nH]c(CO)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol?
The InChIKey is SGKLAUVKODCFHZ-RKNYENMMSA-N. The full InChI is InChI=1S/C24H21F2N7O/c1-23(2)13-6-8-24(23,17-7-9-27-21(28-17)22-29-18(11-34)31-33-22)20-12(13)10-16(30-32-20)19-14(25)4-3-5-15(19)26/h3-5,7,9-10,13,34H,6,8,11H2,1-2H3,(H,29,31,33)/t13-,24+/m0/s1.
What are the key properties of [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol?
[3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol has a molecular weight of 461.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 135287565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).