[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate

C31H31F4N6O5P — CID 139533083

IUPAC[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COCOP(=O)(O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C31H31F4N6O5P/c1-3-18-6-5-7-19(4-2)28(18)41-29(23-15-40(11-9-25(23)39-41)30-37-13-21(14-38-30)31(33,34)35)26-22-8-10-36-27(22)20(12-24(26)32)16-45-17-46-47(42,43)44/h5-8,10,12-14,36H,3-4,9,11,15-17H2,1-2H3,(H2,42,43,44)
InChIKeyJRFPHDDNVGYULX-UHFFFAOYSA-N
MW674.59 g/mol
LogP6.24
Rot. Bonds10

About [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate (PubChem CID 139533083) has the molecular formula C31H31F4N6O5P and a molecular weight of 674.59 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate
PubChem CID139533083
Molecular FormulaC31H31F4N6O5P
Molecular Weight674.59 g/mol
Exact Mass674.20
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COCOP(=O)(O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C31H31F4N6O5P/c1-3-18-6-5-7-19(4-2)28(18)41-29(23-15-40(11-9-25(23)39-41)30-37-13-21(14-38-30)31(33,34)35)26-22-8-10-36-27(22)20(12-24(26)32)16-45-17-46-47(42,43)44/h5-8,10,12-14,36H,3-4,9,11,15-17H2,1-2H3,(H2,42,43,44)
InChIKeyJRFPHDDNVGYULX-UHFFFAOYSA-N
XLogP6.24
TPSA138.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.59
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate (CID 139533083) is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COCOP(=O)(O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate?
The InChIKey is JRFPHDDNVGYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N6O5P/c1-3-18-6-5-7-19(4-2)28(18)41-29(23-15-40(11-9-25(23)39-41)30-37-13-21(14-38-30)31(33,34)35)26-22-8-10-36-27(22)20(12-24(26)32)16-45-17-46-47(42,43)44/h5-8,10,12-14,36H,3-4,9,11,15-17H2,1-2H3,(H2,42,43,44).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate?
[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate has a molecular weight of 674.59 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxymethyl dihydrogen phosphate is sourced from PubChem (CID 139533083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).