(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C30H24F2N6O6 — CID 58686197

IUPAC(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESNc1c(N2Cc3cc(CNC(=O)c4cc(C(=O)N[C@H]5CCc6cc(C(=O)O)ccc65)ncn4)ccc3C(F)(F)C2)c(=O)c1=O
InChIInChI=1S/C30H24F2N6O6/c31-30(32)12-38(24-23(33)25(39)26(24)40)11-17-7-14(1-5-19(17)30)10-34-27(41)21-9-22(36-13-35-21)28(42)37-20-6-3-15-8-16(29(43)44)2-4-18(15)20/h1-2,4-5,7-9,13,20H,3,6,10-12,33H2,(H,34,41)(H,37,42)(H,43,44)/t20-/m0/s1
InChIKeyNGUADPVIMGMGNE-FQEVSTJZSA-N
MW602.55 g/mol
LogP1.81
Rot. Bonds7

About (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58686197) has the molecular formula C30H24F2N6O6 and a molecular weight of 602.55 g/mol. Its IUPAC name is (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58686197
Molecular FormulaC30H24F2N6O6
Molecular Weight602.55 g/mol
Exact Mass602.17
IUPAC Name(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESNc1c(N2Cc3cc(CNC(=O)c4cc(C(=O)N[C@H]5CCc6cc(C(=O)O)ccc65)ncn4)ccc3C(F)(F)C2)c(=O)c1=O
InChIInChI=1S/C30H24F2N6O6/c31-30(32)12-38(24-23(33)25(39)26(24)40)11-17-7-14(1-5-19(17)30)10-34-27(41)21-9-22(36-13-35-21)28(42)37-20-6-3-15-8-16(29(43)44)2-4-18(15)20/h1-2,4-5,7-9,13,20H,3,6,10-12,33H2,(H,34,41)(H,37,42)(H,43,44)/t20-/m0/s1
InChIKeyNGUADPVIMGMGNE-FQEVSTJZSA-N
XLogP1.81
TPSA184.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.55
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11583484
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11698612
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001337
1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003925

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58686197) is (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Nc1c(N2Cc3cc(CNC(=O)c4cc(C(=O)N[C@H]5CCc6cc(C(=O)O)ccc65)ncn4)ccc3C(F)(F)C2)c(=O)c1=O.
What is the InChIKey of (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is NGUADPVIMGMGNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H24F2N6O6/c31-30(32)12-38(24-23(33)25(39)26(24)40)11-17-7-14(1-5-19(17)30)10-34-27(41)21-9-22(36-13-35-21)28(42)37-20-6-3-15-8-16(29(43)44)2-4-18(15)20/h1-2,4-5,7-9,13,20H,3,6,10-12,33H2,(H,34,41)(H,37,42)(H,43,44)/t20-/m0/s1.
What are the key properties of (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 602.55 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58686197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).