[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid

C30H29F4N6O4P — CID 139533094

IUPAC[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3P(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C30H29F4N6O4P/c1-4-17-7-6-8-18(5-2)25(17)40-26(21-13-23(31)28(44-3)27-20(21)9-12-39(27)45(41,42)43)22-16-38(11-10-24(22)37-40)29-35-14-19(15-36-29)30(32,33)34/h6-9,12-15H,4-5,10-11,16H2,1-3H3,(H2,41,42,43)
InChIKeyMYQYDPWTVLDUNJ-UHFFFAOYSA-N
MW644.57 g/mol
LogP6.08
Rot. Bonds7

About [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid (PubChem CID 139533094) has the molecular formula C30H29F4N6O4P and a molecular weight of 644.57 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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid.

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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid
PubChem CID139533094
Molecular FormulaC30H29F4N6O4P
Molecular Weight644.57 g/mol
Exact Mass644.19
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3P(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C30H29F4N6O4P/c1-4-17-7-6-8-18(5-2)25(17)40-26(21-13-23(31)28(44-3)27-20(21)9-12-39(27)45(41,42)43)22-16-38(11-10-24(22)37-40)29-35-14-19(15-36-29)30(32,33)34/h6-9,12-15H,4-5,10-11,16H2,1-3H3,(H2,41,42,43)
InChIKeyMYQYDPWTVLDUNJ-UHFFFAOYSA-N
XLogP6.08
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid?
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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid (CID 139533094) is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid.
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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid?
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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3P(=O)(O)O)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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid?
The InChIKey is MYQYDPWTVLDUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N6O4P/c1-4-17-7-6-8-18(5-2)25(17)40-26(21-13-23(31)28(44-3)27-20(21)9-12-39(27)45(41,42)43)22-16-38(11-10-24(22)37-40)29-35-14-19(15-36-29)30(32,33)34/h6-9,12-15H,4-5,10-11,16H2,1-3H3,(H2,41,42,43).
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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid?
[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid has a molecular weight of 644.57 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 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]-6-fluoro-7-methoxyindol-1-yl]phosphonic acid is sourced from PubChem (CID 139533094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).