tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C31H32FN5O4 — CID 59461379

IUPACtert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3cncc3n2)ccc1F
InChIInChI=1S/C31H32FN5O4/c1-17-12-19(6-10-23(17)32)14-34-28(38)25-13-26(37-16-33-15-27(37)35-25)29(39)36-24-11-9-20-18(2)21(7-8-22(20)24)30(40)41-31(3,4)5/h6-8,10,12-13,15-16,24H,9,11,14H2,1-5H3,(H,34,38)(H,36,39)/t24-/m0/s1
InChIKeyQEMKARXHHSJIDP-DEOSSOPVSA-N
MW557.63 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461379) has the molecular formula C31H32FN5O4 and a molecular weight of 557.63 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461379
Molecular FormulaC31H32FN5O4
Molecular Weight557.63 g/mol
Exact Mass557.24
IUPAC Nametert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3cncc3n2)ccc1F
InChIInChI=1S/C31H32FN5O4/c1-17-12-19(6-10-23(17)32)14-34-28(38)25-13-26(37-16-33-15-27(37)35-25)29(39)36-24-11-9-20-18(2)21(7-8-22(20)24)30(40)41-31(3,4)5/h6-8,10,12-13,15-16,24H,9,11,14H2,1-5H3,(H,34,38)(H,36,39)/t24-/m0/s1
InChIKeyQEMKARXHHSJIDP-DEOSSOPVSA-N
XLogP4.79
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-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 (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461379) is tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3cncc3n2)ccc1F.
What is the InChIKey of tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is QEMKARXHHSJIDP-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-17-12-19(6-10-23(17)32)14-34-28(38)25-13-26(37-16-33-15-27(37)35-25)29(39)36-24-11-9-20-18(2)21(7-8-22(20)24)30(40)41-31(3,4)5/h6-8,10,12-13,15-16,24H,9,11,14H2,1-5H3,(H,34,38)(H,36,39)/t24-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 557.63 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).