(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C29H23FN8O6 — CID 91606433

IUPAC(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESNc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)nc4ncnn34)ccc2F)c(=O)c1=O
InChIInChI=1S/C29H23FN8O6/c30-18-5-1-13(7-16(18)11-32-23-22(31)24(39)25(23)40)10-33-27(42)21-9-20(37-29-34-12-35-38(21)29)26(41)36-19-6-3-14-8-15(28(43)44)2-4-17(14)19/h1-2,4-5,7-9,12,19,32H,3,6,10-11,31H2,(H,33,42)(H,36,41)(H,43,44)/t19-/m0/s1
InChIKeyLQYKYMWWVOTBIR-IBGZPJMESA-N
MW598.55 g/mol
LogP1.10
Rot. Bonds9

About (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91606433) has the molecular formula C29H23FN8O6 and a molecular weight of 598.55 g/mol. Its IUPAC name is (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID91606433
Molecular FormulaC29H23FN8O6
Molecular Weight598.55 g/mol
Exact Mass598.17
IUPAC Name(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESNc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)nc4ncnn34)ccc2F)c(=O)c1=O
InChIInChI=1S/C29H23FN8O6/c30-18-5-1-13(7-16(18)11-32-23-22(31)24(39)25(23)40)10-33-27(42)21-9-20(37-29-34-12-35-38(21)29)26(41)36-19-6-3-14-8-15(28(43)44)2-4-17(14)19/h1-2,4-5,7-9,12,19,32H,3,6,10-11,31H2,(H,33,42)(H,36,41)(H,43,44)/t19-/m0/s1
InChIKeyLQYKYMWWVOTBIR-IBGZPJMESA-N
XLogP1.10
TPSA210.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91549459
(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91061103
(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91550413
7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
CID 143343766
(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91321998
7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461884
(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91363141
4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane
CID 143272854
7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462126
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460729
(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90912494
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 162242906

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91606433) is (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)nc4ncnn34)ccc2F)c(=O)c1=O.
What is the InChIKey of (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is LQYKYMWWVOTBIR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H23FN8O6/c30-18-5-1-13(7-16(18)11-32-23-22(31)24(39)25(23)40)10-33-27(42)21-9-20(37-29-34-12-35-38(21)29)26(41)36-19-6-3-14-8-15(28(43)44)2-4-17(14)19/h1-2,4-5,7-9,12,19,32H,3,6,10-11,31H2,(H,33,42)(H,36,41)(H,43,44)/t19-/m0/s1.
What are the key properties of (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 598.55 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91606433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).