tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C58H56F2N10O8 — CID 159779450

IUPACtert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ccnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3ccnc3n2)ccc1F
InChIInChI=1S/C31H32FN5O4.C27H24FN5O4/c1-17-14-19(6-10-23(17)32)16-34-27(38)25-15-26(37-13-12-33-30(37)36-25)28(39)35-24-11-9-20-18(2)21(7-8-22(20)24)29(40)41-31(3,4)5;1-14-11-16(3-7-20(14)28)13-30-24(34)22-12-23(33-10-9-29-27(33)32-22)25(35)31-21-8-6-17-15(2)18(26(36)37)4-5-19(17)21/h6-8,10,12-15,24H,9,11,16H2,1-5H3,(H,34,38)(H,35,39);3-5,7,9-12,21H,6,8,13H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)/t24-;21-/m00/s1
InChIKeyNHEBNPFIJURAEN-SZPPVXOUSA-N
MW1059.14 g/mol
LogP8.32
Rot. Bonds12

About tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 159779450) has the molecular formula C58H56F2N10O8 and a molecular weight of 1059.14 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID159779450
Molecular FormulaC58H56F2N10O8
Molecular Weight1059.14 g/mol
Exact Mass1058.43
IUPAC Nametert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ccnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3ccnc3n2)ccc1F
InChIInChI=1S/C31H32FN5O4.C27H24FN5O4/c1-17-14-19(6-10-23(17)32)16-34-27(38)25-15-26(37-13-12-33-30(37)36-25)28(39)35-24-11-9-20-18(2)21(7-8-22(20)24)29(40)41-31(3,4)5;1-14-11-16(3-7-20(14)28)13-30-24(34)22-12-23(33-10-9-29-27(33)32-22)25(35)31-21-8-6-17-15(2)18(26(36)37)4-5-19(17)21/h6-8,10,12-15,24H,9,11,16H2,1-5H3,(H,34,38)(H,35,39);3-5,7,9-12,21H,6,8,13H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)/t24-;21-/m00/s1
InChIKeyNHEBNPFIJURAEN-SZPPVXOUSA-N
XLogP8.32
TPSA240.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.14
LogP ≤ 58.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25055079
(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25055324
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916619
tert-butyl (1S)-1-[[3-benzamido-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916637
(1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461104
tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461233
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
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59462005
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462797
(1S)-1-[[5-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462834
(1S)-1-[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462873
tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59764198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 159779450) is tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ccnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3ccnc3n2)ccc1F.
What is the InChIKey of tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is NHEBNPFIJURAEN-SZPPVXOUSA-N. The full InChI is InChI=1S/C31H32FN5O4.C27H24FN5O4/c1-17-14-19(6-10-23(17)32)16-34-27(38)25-15-26(37-13-12-33-30(37)36-25)28(39)35-24-11-9-20-18(2)21(7-8-22(20)24)29(40)41-31(3,4)5;1-14-11-16(3-7-20(14)28)13-30-24(34)22-12-23(33-10-9-29-27(33)32-22)25(35)31-21-8-6-17-15(2)18(26(36)37)4-5-19(17)21/h6-8,10,12-15,24H,9,11,16H2,1-5H3,(H,34,38)(H,35,39);3-5,7,9-12,21H,6,8,13H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)/t24-;21-/m00/s1.
What are the key properties of tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 1059.14 g/mol, XLogP of 8.32, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 159779450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).