(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

C46H45Cl3F4N8O5 — CID 161211320

About (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

(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 (PubChem CID 161211320) has the molecular formula C46H45Cl3F4N8O5 and a molecular weight of 972.27 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161211320
• Molecular Formula: C46H45Cl3F4N8O5
• Molecular Weight: 972.27 g/mol
• Exact Mass: 970.25
• IUPAC Name: (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
• SMILES: Cl.Cn1ccc(CCC(=O)N[C@H]2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)n1.Cn1ccc(CCC(=O)O)n1.N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
• InChI: InChI=1S/C23H21ClF2N4O2.C16H13ClF2N2O.C7H10N2O2.ClH/c1-30-11-10-13(29-30)3-9-21(31)28-20-8-5-15-16(4-7-19(26)22(15)20)23(32)27-14-2-6-18(25)17(24)12-14;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;1-9-5-4-6(8-9)2-3-7(10)11;/h2,4,6-7,10-12,20H,3,5,8-9H2,1H3,(H,27,32)(H,28,31);1-2,4-5,7,14H,3,6,20H2,(H,21,22);4-5H,2-3H2,1H3,(H,10,11);1H/t20-;14-;;/m00../s1
• InChIKey: AXXDFMACBQNPJL-NLZWLWHKSA-N
• XLogP: 9.02
• TPSA: 186.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.27
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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;(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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cl.Cn1ccc(CCC(=O)N[C@H]2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)n1.Cn1ccc(CCC(=O)O)n1.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;(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?

The InChIKey is AXXDFMACBQNPJL-NLZWLWHKSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2.C16H13ClF2N2O.C7H10N2O2.ClH/c1-30-11-10-13(29-30)3-9-21(31)28-20-8-5-15-16(4-7-19(26)22(15)20)23(32)27-14-2-6-18(25)17(24)12-14;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;1-9-5-4-6(8-9)2-3-7(10)11;/h2,4,6-7,10-12,20H,3,5,8-9H2,1H3,(H,27,32)(H,28,31);1-2,4-5,7,14H,3,6,20H2,(H,21,22);4-5H,2-3H2,1H3,(H,10,11);1H/t20-;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;(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?

(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 has a molecular weight of 972.27 g/mol, XLogP of 9.02, 11 rotatable bonds, 5 hydrogen bond donors, and 9 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;(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 is sourced from PubChem (CID 161211320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).