(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride

C47H47Cl3F4N6O8 — CID 160648743

IUPAC(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride
SMILESCl.N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.O=C(N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OC[C@@H]1CCCO1.O=C(OC[C@@H]1CCCO1)n1ccnc1
InChIInChI=1S/C22H21ClF2N2O4.C16H13ClF2N2O.C9H12N2O3.ClH/c23-16-10-12(3-6-17(16)24)26-21(28)15-4-7-18(25)20-14(15)5-8-19(20)27-22(29)31-11-13-2-1-9-30-13;17-11-7-8(1-4-12(11)18)21-16(22)10-2-5-13(19)15-9(10)3-6-14(15)20;12-9(11-4-3-10-7-11)14-6-8-2-1-5-13-8;/h3-4,6-7,10,13,19H,1-2,5,8-9,11H2,(H,26,28)(H,27,29);1-2,4-5,7,14H,3,6,20H2,(H,21,22);3-4,7-8H,1-2,5-6H2;1H/t13-,19-;14-;8-;/m000./s1
InChIKeyGTCVTDDHLQAKGU-RXYVRWLGSA-N
MW1006.28 g/mol
LogP10.05
Rot. Bonds9

About (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride

(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride (PubChem CID 160648743) has the molecular formula C47H47Cl3F4N6O8 and a molecular weight of 1006.28 g/mol. Its IUPAC name is (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride
PubChem CID160648743
Molecular FormulaC47H47Cl3F4N6O8
Molecular Weight1006.28 g/mol
Exact Mass1004.25
IUPAC Name(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride
SMILESCl.N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.O=C(N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OC[C@@H]1CCCO1.O=C(OC[C@@H]1CCCO1)n1ccnc1
InChIInChI=1S/C22H21ClF2N2O4.C16H13ClF2N2O.C9H12N2O3.ClH/c23-16-10-12(3-6-17(16)24)26-21(28)15-4-7-18(25)20-14(15)5-8-19(20)27-22(29)31-11-13-2-1-9-30-13;17-11-7-8(1-4-12(11)18)21-16(22)10-2-5-13(19)15-9(10)3-6-14(15)20;12-9(11-4-3-10-7-11)14-6-8-2-1-5-13-8;/h3-4,6-7,10,13,19H,1-2,5,8-9,11H2,(H,26,28)(H,27,29);1-2,4-5,7,14H,3,6,20H2,(H,21,22);3-4,7-8H,1-2,5-6H2;1H/t13-,19-;14-;8-;/m000./s1
InChIKeyGTCVTDDHLQAKGU-RXYVRWLGSA-N
XLogP10.05
TPSA185.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.28
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride with MolForge

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Related Compounds

(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(5-cyano-2-pyridinyl)methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;(5-cyano-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride
CID 158787674
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(5-methylpyrazin-2-yl)methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;(5-methylpyrazin-2-yl)methyl imidazole-1-carboxylate;hydrochloride
CID 159868951
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-(2-oxopyrrolidin-1-yl)ethyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamate;2-(2-oxopyrrolidin-1-yl)ethyl imidazole-1-carboxylate;hydrochloride
CID 161382984
[(1S)-3-oxocyclopentyl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 159868324
(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 146425392
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[3-(1-methylpyrazol-3-yl)propanoylamino]-2,3-dihydro-1H-indene-4-carboxamide;3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride
CID 161211320
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-oxazole-5-carboxamide;1,3-oxazole-5-carboxylic acid;hydrochloride
CID 158108248
3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433563
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(2-methoxyacetyl)amino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433622
4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid
CID 170305206
6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate
CID 160814428

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride?
The IUPAC name of (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride (CID 160648743) is (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride?
The canonical SMILES for (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride is Cl.N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.O=C(N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OC[C@@H]1CCCO1.O=C(OC[C@@H]1CCCO1)n1ccnc1.
What is the InChIKey of (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride?
The InChIKey is GTCVTDDHLQAKGU-RXYVRWLGSA-N. The full InChI is InChI=1S/C22H21ClF2N2O4.C16H13ClF2N2O.C9H12N2O3.ClH/c23-16-10-12(3-6-17(16)24)26-21(28)15-4-7-18(25)20-14(15)5-8-19(20)27-22(29)31-11-13-2-1-9-30-13;17-11-7-8(1-4-12(11)18)21-16(22)10-2-5-13(19)15-9(10)3-6-14(15)20;12-9(11-4-3-10-7-11)14-6-8-2-1-5-13-8;/h3-4,6-7,10,13,19H,1-2,5,8-9,11H2,(H,26,28)(H,27,29);1-2,4-5,7,14H,3,6,20H2,(H,21,22);3-4,7-8H,1-2,5-6H2;1H/t13-,19-;14-;8-;/m000./s1.
What are the key properties of (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride?
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride has a molecular weight of 1006.28 g/mol, XLogP of 10.05, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 160648743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).