(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

C51H39Cl3F4N10O6 — CID 158787674

About (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

(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 (PubChem CID 158787674) has the molecular formula C51H39Cl3F4N10O6 and a molecular weight of 1070.29 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158787674
• Molecular Formula: C51H39Cl3F4N10O6
• Molecular Weight: 1070.29 g/mol
• Exact Mass: 1068.21
• IUPAC Name: (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
• SMILES: Cl.N#Cc1ccc(COC(=O)N[C@H]2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)nc1.N#Cc1ccc(COC(=O)n2ccnc2)nc1.N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
• InChI: InChI=1S/C24H17ClF2N4O3.C16H13ClF2N2O.C11H8N4O2.ClH/c25-18-9-14(3-6-19(18)26)30-23(32)17-4-7-20(27)22-16(17)5-8-21(22)31-24(33)34-12-15-2-1-13(10-28)11-29-15;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;12-5-9-1-2-10(14-6-9)7-17-11(16)15-4-3-13-8-15;/h1-4,6-7,9,11,21H,5,8,12H2,(H,30,32)(H,31,33);1-2,4-5,7,14H,3,6,20H2,(H,21,22);1-4,6,8H,7H2;1H/t21-;14-;;/m00../s1
• InChIKey: NBMSGMJWTXZDGB-JWVPJQQZSA-N
• XLogP: 10.62
• TPSA: 240.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.29
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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;(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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cl.N#Cc1ccc(COC(=O)N[C@H]2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)nc1.N#Cc1ccc(COC(=O)n2ccnc2)nc1.N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.

What is the InChIKey of (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?

The InChIKey is NBMSGMJWTXZDGB-JWVPJQQZSA-N. The full InChI is InChI=1S/C24H17ClF2N4O3.C16H13ClF2N2O.C11H8N4O2.ClH/c25-18-9-14(3-6-19(18)26)30-23(32)17-4-7-20(27)22-16(17)5-8-21(22)31-24(33)34-12-15-2-1-13(10-28)11-29-15;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;12-5-9-1-2-10(14-6-9)7-17-11(16)15-4-3-13-8-15;/h1-4,6-7,9,11,21H,5,8,12H2,(H,30,32)(H,31,33);1-2,4-5,7,14H,3,6,20H2,(H,21,22);1-4,6,8H,7H2;1H/t21-;14-;;/m00../s1.

What are the key properties of (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?

(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 has a molecular weight of 1070.29 g/mol, XLogP of 10.62, 9 rotatable bonds, 4 hydrogen bond donors, and 13 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;(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 is sourced from PubChem (CID 158787674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).