tert-butyl 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-carboxylate

C32H32F3N7O4 — CID 67284502

IUPACtert-butyl 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-carboxylate
SMILESCn1c2c(c(Cc3cccc(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/C32H32F3N7O4/c1-31(2,3)46-30(45)42-15-13-24-25(27(42)43)22(26(41(24)4)23-12-14-37-28(36)40-23)17-18-6-5-7-21(16-18)39-29(44)38-20-10-8-19(9-11-20)32(33,34)35/h5-12,14,16H,13,15,17H2,1-4H3,(H2,36,37,40)(H2,38,39,44)
InChIKeyMBBKLFIEARJAOC-UHFFFAOYSA-N
MW635.65 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 67284502) has the molecular formula C32H32F3N7O4 and a molecular weight of 635.65 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

Compound Nametert-butyl 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-carboxylate
PubChem CID67284502
Molecular FormulaC32H32F3N7O4
Molecular Weight635.65 g/mol
Exact Mass635.25
IUPAC Nametert-butyl 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-carboxylate
SMILESCn1c2c(c(Cc3cccc(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/C32H32F3N7O4/c1-31(2,3)46-30(45)42-15-13-24-25(27(42)43)22(26(41(24)4)23-12-14-37-28(36)40-23)17-18-6-5-7-21(16-18)39-29(44)38-20-10-8-19(9-11-20)32(33,34)35/h5-12,14,16H,13,15,17H2,1-4H3,(H2,36,37,40)(H2,38,39,44)
InChIKeyMBBKLFIEARJAOC-UHFFFAOYSA-N
XLogP6.25
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 56.25
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]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate 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 tert-butyl 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-carboxylate?
The IUPAC name of tert-butyl 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-carboxylate (CID 67284502) is tert-butyl 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-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]methyl]-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]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c2c(c(Cc3cccc(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]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is MBBKLFIEARJAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O4/c1-31(2,3)46-30(45)42-15-13-24-25(27(42)43)22(26(41(24)4)23-12-14-37-28(36)40-23)17-18-6-5-7-21(16-18)39-29(44)38-20-10-8-19(9-11-20)32(33,34)35/h5-12,14,16H,13,15,17H2,1-4H3,(H2,36,37,40)(H2,38,39,44).
What are the key properties of tert-butyl 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-carboxylate?
tert-butyl 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-carboxylate has a molecular weight of 635.65 g/mol, XLogP of 6.25, 5 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]methyl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 67284502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).