2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid

C28H24F3N7O4 — CID 68639022

IUPAC2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
SMILESCn1c2c(c(Cc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)O)CC2
InChIInChI=1S/C28H24F3N7O4/c1-37-21-10-12-38(27(41)42)24(39)22(21)19(23(37)20-9-11-33-25(32)36-20)14-15-3-2-4-18(13-15)35-26(40)34-17-7-5-16(6-8-17)28(29,30)31/h2-9,11,13H,10,12,14H2,1H3,(H,41,42)(H2,32,33,36)(H2,34,35,40)
InChIKeyXDEVDETVTWZAJE-UHFFFAOYSA-N
MW579.54 g/mol
LogP4.99
Rot. Bonds5

About 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid

2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid (PubChem CID 68639022) has the molecular formula C28H24F3N7O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
PubChem CID68639022
Molecular FormulaC28H24F3N7O4
Molecular Weight579.54 g/mol
Exact Mass579.18
IUPAC Name2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
SMILESCn1c2c(c(Cc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)O)CC2
InChIInChI=1S/C28H24F3N7O4/c1-37-21-10-12-38(27(41)42)24(39)22(21)19(23(37)20-9-11-33-25(32)36-20)14-15-3-2-4-18(13-15)35-26(40)34-17-7-5-16(6-8-17)28(29,30)31/h2-9,11,13H,10,12,14H2,1H3,(H,41,42)(H2,32,33,36)(H2,34,35,40)
InChIKeyXDEVDETVTWZAJE-UHFFFAOYSA-N
XLogP4.99
TPSA155.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.54
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid (CID 68639022) is 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid is Cn1c2c(c(Cc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)O)CC2.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?
The InChIKey is XDEVDETVTWZAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O4/c1-37-21-10-12-38(27(41)42)24(39)22(21)19(23(37)20-9-11-33-25(32)36-20)14-15-3-2-4-18(13-15)35-26(40)34-17-7-5-16(6-8-17)28(29,30)31/h2-9,11,13H,10,12,14H2,1H3,(H,41,42)(H2,32,33,36)(H2,34,35,40).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?
2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid has a molecular weight of 579.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 68639022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).