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

C31H30F3N7O4 — CID 67285708

IUPACtert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCn1c2c(c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C31H30F3N7O4/c1-30(2,3)45-29(44)41-15-13-22-24(26(41)42)23(25(40(22)4)21-12-14-36-27(35)39-21)17-6-5-7-20(16-17)38-28(43)37-19-10-8-18(9-11-19)31(32,33)34/h5-12,14,16H,13,15H2,1-4H3,(H2,35,36,39)(H2,37,38,43)
InChIKeyFIMGVHLSGOJMQS-UHFFFAOYSA-N
MW621.62 g/mol
LogP6.33
Rot. Bonds4

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

tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 67285708) has the molecular formula C31H30F3N7O4 and a molecular weight of 621.62 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID67285708
Molecular FormulaC31H30F3N7O4
Molecular Weight621.62 g/mol
Exact Mass621.23
IUPAC Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCn1c2c(c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C31H30F3N7O4/c1-30(2,3)45-29(44)41-15-13-22-24(26(41)42)23(25(40(22)4)21-12-14-36-27(35)39-21)17-6-5-7-20(16-17)38-28(43)37-19-10-8-18(9-11-19)31(32,33)34/h5-12,14,16H,13,15H2,1-4H3,(H2,35,36,39)(H2,37,38,43)
InChIKeyFIMGVHLSGOJMQS-UHFFFAOYSA-N
XLogP6.33
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 67285708) is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c2c(c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is FIMGVHLSGOJMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O4/c1-30(2,3)45-29(44)41-15-13-22-24(26(41)42)23(25(40(22)4)21-12-14-36-27(35)39-21)17-6-5-7-20(16-17)38-28(43)37-19-10-8-18(9-11-19)31(32,33)34/h5-12,14,16H,13,15H2,1-4H3,(H2,35,36,39)(H2,37,38,43).
What are the key properties of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 621.62 g/mol, XLogP of 6.33, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-4-oxo-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 67285708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).