(4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride

C47H45ClF4N10O8 — CID 161401572

About (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride

(4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride (PubChem CID 161401572) has the molecular formula C47H45ClF4N10O8 and a molecular weight of 989.38 g/mol. Its IUPAC name is (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride
• PubChem CID: 161401572
• Molecular Formula: C47H45ClF4N10O8
• Molecular Weight: 989.38 g/mol
• Exact Mass: 988.30
• IUPAC Name: (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride
• SMILES: Cl.Cn1ccc(COC(=O)N[C@H]2CCOc3c(C(=O)Nc4ccc(F)c(F)c4)cccc32)n1.Cn1ccc(COC(=O)n2ccnc2)n1.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
• InChI: InChI=1S/C22H20F2N4O4.C16H14F2N2O2.C9H10N4O2.ClH/c1-28-9-7-14(27-28)12-32-22(30)26-19-8-10-31-20-15(19)3-2-4-16(20)21(29)25-13-5-6-17(23)18(24)11-13;17-12-5-4-9(8-13(12)18)20-16(21)11-3-1-2-10-14(19)6-7-22-15(10)11;1-12-4-2-8(11-12)6-15-9(14)13-5-3-10-7-13;/h2-7,9,11,19H,8,10,12H2,1H3,(H,25,29)(H,26,30);1-5,8,14H,6-7,19H2,(H,20,21);2-5,7H,6H2,1H3;1H/t19-;14-;;/m00../s1
• InChIKey: QMXMBJXDMOYOCV-JNQMZGQQSA-N
• XLogP: 7.92
• TPSA: 220.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.38
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride?

The IUPAC name of (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride (CID 161401572) is (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride.

What is the SMILES notation for (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride?

The canonical SMILES for (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride is Cl.Cn1ccc(COC(=O)N[C@H]2CCOc3c(C(=O)Nc4ccc(F)c(F)c4)cccc32)n1.Cn1ccc(COC(=O)n2ccnc2)n1.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.

What is the InChIKey of (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride?

The InChIKey is QMXMBJXDMOYOCV-JNQMZGQQSA-N. The full InChI is InChI=1S/C22H20F2N4O4.C16H14F2N2O2.C9H10N4O2.ClH/c1-28-9-7-14(27-28)12-32-22(30)26-19-8-10-31-20-15(19)3-2-4-16(20)21(29)25-13-5-6-17(23)18(24)11-13;17-12-5-4-9(8-13(12)18)20-16(21)11-3-1-2-10-14(19)6-7-22-15(10)11;1-12-4-2-8(11-12)6-15-9(14)13-5-3-10-7-13;/h2-7,9,11,19H,8,10,12H2,1H3,(H,25,29)(H,26,30);1-5,8,14H,6-7,19H2,(H,20,21);2-5,7H,6H2,1H3;1H/t19-;14-;;/m00../s1.

What are the key properties of (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride?

(4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride has a molecular weight of 989.38 g/mol, XLogP of 7.92, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 161401572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).