1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C27H24F3N7O2 — CID 67286068

IUPAC1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1c2c(c(Cc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)NCC2
InChIInChI=1S/C27H24F3N7O2/c1-37-21-10-12-32-24(38)22(21)19(23(37)20-9-11-33-25(31)36-20)14-15-3-2-4-18(13-15)35-26(39)34-17-7-5-16(6-8-17)27(28,29)30/h2-9,11,13H,10,12,14H2,1H3,(H,32,38)(H2,31,33,36)(H2,34,35,39)
InChIKeyUIVNUGKHGICXGK-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.60
Rot. Bonds5

About 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 67286068) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID67286068
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Name1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1c2c(c(Cc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)NCC2
InChIInChI=1S/C27H24F3N7O2/c1-37-21-10-12-32-24(38)22(21)19(23(37)20-9-11-33-25(31)36-20)14-15-3-2-4-18(13-15)35-26(39)34-17-7-5-16(6-8-17)27(28,29)30/h2-9,11,13H,10,12,14H2,1H3,(H,32,38)(H2,31,33,36)(H2,34,35,39)
InChIKeyUIVNUGKHGICXGK-UHFFFAOYSA-N
XLogP4.60
TPSA126.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 67286068) is 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1c2c(c(Cc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)NCC2.
What is the InChIKey of 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UIVNUGKHGICXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-37-21-10-12-32-24(38)22(21)19(23(37)20-9-11-33-25(31)36-20)14-15-3-2-4-18(13-15)35-26(39)34-17-7-5-16(6-8-17)27(28,29)30/h2-9,11,13H,10,12,14H2,1H3,(H,32,38)(H2,31,33,36)(H2,34,35,39).
What are the key properties of 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 535.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67286068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).