4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine

C25H29F2N7 — CID 159119398

IUPAC4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCCN3c2ccc(F)c(F)c2)ncn1
InChIInChI=1S/C25H29F2N7/c1-16-10-24(29-15-28-16)32-13-17-4-5-18(14-32)20(17)12-23-30-25-33(8-2-3-9-34(25)31-23)19-6-7-21(26)22(27)11-19/h6-7,10-11,15,17-18,20H,2-5,8-9,12-14H2,1H3/t17-,18+,20?
InChIKeyKFMNHTCACRORHA-UFRUDQCGSA-N
MW465.55 g/mol
LogP4.29
Rot. Bonds4

About 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine

4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine (PubChem CID 159119398) has the molecular formula C25H29F2N7 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
PubChem CID159119398
Molecular FormulaC25H29F2N7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCCN3c2ccc(F)c(F)c2)ncn1
InChIInChI=1S/C25H29F2N7/c1-16-10-24(29-15-28-16)32-13-17-4-5-18(14-32)20(17)12-23-30-25-33(8-2-3-9-34(25)31-23)19-6-7-21(26)22(27)11-19/h6-7,10-11,15,17-18,20H,2-5,8-9,12-14H2,1H3/t17-,18+,20?
InChIKeyKFMNHTCACRORHA-UFRUDQCGSA-N
XLogP4.29
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine (CID 159119398) is 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCCN3c2ccc(F)c(F)c2)ncn1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine?
The InChIKey is KFMNHTCACRORHA-UFRUDQCGSA-N. The full InChI is InChI=1S/C25H29F2N7/c1-16-10-24(29-15-28-16)32-13-17-4-5-18(14-32)20(17)12-23-30-25-33(8-2-3-9-34(25)31-23)19-6-7-21(26)22(27)11-19/h6-7,10-11,15,17-18,20H,2-5,8-9,12-14H2,1H3/t17-,18+,20?.
What are the key properties of 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine?
4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine has a molecular weight of 465.55 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine is sourced from PubChem (CID 159119398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).