4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C31H34F3N9O2 — CID 156775103

IUPAC4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N9O2/c1-4-24-28-40-36-18-43(28)25-16-35-30(39-27(25)42(24)17-19-6-5-7-21(14-19)31(32,33)34)38-23-9-8-20(15-26(23)45-3)29(44)37-22-10-12-41(2)13-11-22/h5-9,14-16,18,22,24H,4,10-13,17H2,1-3H3,(H,37,44)(H,35,38,39)/t24-/m1/s1
InChIKeyIFPOCFWAOVVNBY-XMMPIXPASA-N
MW621.67 g/mol
LogP5.12
Rot. Bonds8

About 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 156775103) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID156775103
Molecular FormulaC31H34F3N9O2
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Name4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N9O2/c1-4-24-28-40-36-18-43(28)25-16-35-30(39-27(25)42(24)17-19-6-5-7-21(14-19)31(32,33)34)38-23-9-8-20(15-26(23)45-3)29(44)37-22-10-12-41(2)13-11-22/h5-9,14-16,18,22,24H,4,10-13,17H2,1-3H3,(H,37,44)(H,35,38,39)/t24-/m1/s1
InChIKeyIFPOCFWAOVVNBY-XMMPIXPASA-N
XLogP5.12
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 156775103) is 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is IFPOCFWAOVVNBY-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34F3N9O2/c1-4-24-28-40-36-18-43(28)25-16-35-30(39-27(25)42(24)17-19-6-5-7-21(14-19)31(32,33)34)38-23-9-8-20(15-26(23)45-3)29(44)37-22-10-12-41(2)13-11-22/h5-9,14-16,18,22,24H,4,10-13,17H2,1-3H3,(H,37,44)(H,35,38,39)/t24-/m1/s1.
What are the key properties of 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 621.67 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 156775103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).