(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride

C51H47Cl3F2N8O8 — CID 159225166

IUPAC(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride
SMILESCc1cccc(COC(=O)N[C@H]2CCOc3c(C(=O)Nc4ccc(F)c(Cl)c4)cccc32)n1.Cc1cccc(COC(=O)n2ccnc2)n1.Cl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C24H21ClFN3O4.C16H14ClFN2O2.C11H11N3O2.ClH/c1-14-4-2-5-16(27-14)13-33-24(31)29-21-10-11-32-22-17(21)6-3-7-18(22)23(30)28-15-8-9-20(26)19(25)12-15;17-12-8-9(4-5-13(12)18)20-16(21)11-3-1-2-10-14(19)6-7-22-15(10)11;1-9-3-2-4-10(13-9)7-16-11(15)14-6-5-12-8-14;/h2-9,12,21H,10-11,13H2,1H3,(H,28,30)(H,29,31);1-5,8,14H,6-7,19H2,(H,20,21);2-6,8H,7H2,1H3;1H/t21-;14-;;/m00../s1
InChIKeyZZGYXXDJLTVLBB-JWVPJQQZSA-N
MW1044.34 g/mol
LogP10.89
Rot. Bonds9

About (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride

(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride (PubChem CID 159225166) has the molecular formula C51H47Cl3F2N8O8 and a molecular weight of 1044.34 g/mol. Its IUPAC name is (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride
PubChem CID159225166
Molecular FormulaC51H47Cl3F2N8O8
Molecular Weight1044.34 g/mol
Exact Mass1042.26
IUPAC Name(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride
SMILESCc1cccc(COC(=O)N[C@H]2CCOc3c(C(=O)Nc4ccc(F)c(Cl)c4)cccc32)n1.Cc1cccc(COC(=O)n2ccnc2)n1.Cl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C24H21ClFN3O4.C16H14ClFN2O2.C11H11N3O2.ClH/c1-14-4-2-5-16(27-14)13-33-24(31)29-21-10-11-32-22-17(21)6-3-7-18(22)23(30)28-15-8-9-20(26)19(25)12-15;17-12-8-9(4-5-13(12)18)20-16(21)11-3-1-2-10-14(19)6-7-22-15(10)11;1-9-3-2-4-10(13-9)7-16-11(15)14-6-5-12-8-14;/h2-9,12,21H,10-11,13H2,1H3,(H,28,30)(H,29,31);1-5,8,14H,6-7,19H2,(H,20,21);2-6,8H,7H2,1H3;1H/t21-;14-;;/m00../s1
InChIKeyZZGYXXDJLTVLBB-JWVPJQQZSA-N
XLogP10.89
TPSA210.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.34
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride with MolForge

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Related Compounds

N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70282228
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70282231
N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70289435
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70289436
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 88254300
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 139906087
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[6-(trifluoromethyl)-2-pyridinyl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[6-(trifluoromethyl)-2-pyridinyl]methyl imidazole-1-carboxylate;hydrochloride
CID 161669095
2-[(3S)-4-(13,16-difluoro-21-oxo-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-19-yl)-3-methylpiperazine-1-carbonyl]prop-2-enyl N-[3-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 168197359
N-[(2R)-3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 9895855
4-[[3-[[4-(5-fluoro-2-methylphenyl)phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 9959515
N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70283775
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70283777

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride?
The IUPAC name of (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride (CID 159225166) is (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride?
The canonical SMILES for (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride is Cc1cccc(COC(=O)N[C@H]2CCOc3c(C(=O)Nc4ccc(F)c(Cl)c4)cccc32)n1.Cc1cccc(COC(=O)n2ccnc2)n1.Cl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21.
What is the InChIKey of (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride?
The InChIKey is ZZGYXXDJLTVLBB-JWVPJQQZSA-N. The full InChI is InChI=1S/C24H21ClFN3O4.C16H14ClFN2O2.C11H11N3O2.ClH/c1-14-4-2-5-16(27-14)13-33-24(31)29-21-10-11-32-22-17(21)6-3-7-18(22)23(30)28-15-8-9-20(26)19(25)12-15;17-12-8-9(4-5-13(12)18)20-16(21)11-3-1-2-10-14(19)6-7-22-15(10)11;1-9-3-2-4-10(13-9)7-16-11(15)14-6-5-12-8-14;/h2-9,12,21H,10-11,13H2,1H3,(H,28,30)(H,29,31);1-5,8,14H,6-7,19H2,(H,20,21);2-6,8H,7H2,1H3;1H/t21-;14-;;/m00../s1.
What are the key properties of (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride?
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride has a molecular weight of 1044.34 g/mol, XLogP of 10.89, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(6-methyl-2-pyridinyl)methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(6-methyl-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 159225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).