4-[[(4R)-4-ethyl-1-methyl-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

C32H36F3N9O2 — CID 162673731

IUPAC4-[[(4R)-4-ethyl-1-methyl-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]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H36F3N9O2/c1-5-25-29-41-40-19(2)44(29)26-17-36-31(39-28(26)43(25)18-20-7-6-8-22(15-20)32(33,34)35)38-24-10-9-21(16-27(24)46-4)30(45)37-23-11-13-42(3)14-12-23/h6-10,15-17,23,25H,5,11-14,18H2,1-4H3,(H,37,45)(H,36,38,39)/t25-/m1/s1
InChIKeyOGBRMNPYWOVJQQ-RUZDIDTESA-N
MW635.70 g/mol
LogP5.43
Rot. Bonds8

About 4-[[(4R)-4-ethyl-1-methyl-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-1-methyl-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 162673731) has the molecular formula C32H36F3N9O2 and a molecular weight of 635.70 g/mol. Its IUPAC name is 4-[[(4R)-4-ethyl-1-methyl-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-1-methyl-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 CID162673731
Molecular FormulaC32H36F3N9O2
Molecular Weight635.70 g/mol
Exact Mass635.29
IUPAC Name4-[[(4R)-4-ethyl-1-methyl-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]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H36F3N9O2/c1-5-25-29-41-40-19(2)44(29)26-17-36-31(39-28(26)43(25)18-20-7-6-8-22(15-20)32(33,34)35)38-24-10-9-21(16-27(24)46-4)30(45)37-23-11-13-42(3)14-12-23/h6-10,15-17,23,25H,5,11-14,18H2,1-4H3,(H,37,45)(H,36,38,39)/t25-/m1/s1
InChIKeyOGBRMNPYWOVJQQ-RUZDIDTESA-N
XLogP5.43
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-ethyl-1-methyl-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-1-methyl-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 162673731) is 4-[[(4R)-4-ethyl-1-methyl-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-1-methyl-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-1-methyl-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]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(4R)-4-ethyl-1-methyl-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 OGBRMNPYWOVJQQ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H36F3N9O2/c1-5-25-29-41-40-19(2)44(29)26-17-36-31(39-28(26)43(25)18-20-7-6-8-22(15-20)32(33,34)35)38-24-10-9-21(16-27(24)46-4)30(45)37-23-11-13-42(3)14-12-23/h6-10,15-17,23,25H,5,11-14,18H2,1-4H3,(H,37,45)(H,36,38,39)/t25-/m1/s1.
What are the key properties of 4-[[(4R)-4-ethyl-1-methyl-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-1-methyl-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 635.70 g/mol, XLogP of 5.43, 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-1-methyl-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 162673731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).