1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C27H24F3N7O2 — CID 67286069

IUPAC1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(c1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1)c1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C27H24F3N7O2/c1-14(21-22-19(9-11-32-24(22)38)36-23(21)20-10-12-33-25(31)37-20)15-3-2-4-18(13-15)35-26(39)34-17-7-5-16(6-8-17)27(28,29)30/h2-8,10,12-14,36H,9,11H2,1H3,(H,32,38)(H2,31,33,37)(H2,34,35,39)
InChIKeyGSDZGQUAKJDSQT-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.15
Rot. Bonds5

About 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 67286069) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID67286069
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Name1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(c1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1)c1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C27H24F3N7O2/c1-14(21-22-19(9-11-32-24(22)38)36-23(21)20-10-12-33-25(31)37-20)15-3-2-4-18(13-15)35-26(39)34-17-7-5-16(6-8-17)27(28,29)30/h2-8,10,12-14,36H,9,11H2,1H3,(H,32,38)(H2,31,33,37)(H2,34,35,39)
InChIKeyGSDZGQUAKJDSQT-UHFFFAOYSA-N
XLogP5.15
TPSA137.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 67286069) is 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(c1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1)c1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GSDZGQUAKJDSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-14(21-22-19(9-11-32-24(22)38)36-23(21)20-10-12-33-25(31)37-20)15-3-2-4-18(13-15)35-26(39)34-17-7-5-16(6-8-17)27(28,29)30/h2-8,10,12-14,36H,9,11H2,1H3,(H,32,38)(H2,31,33,37)(H2,34,35,39).
What are the key properties of 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 535.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67286069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).