(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

C49H49Cl3F4N8O10 — CID 161382984

IUPAC(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
SMILESCl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.O=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCCN1CCCC1=O.O=C1CCCN1CCOC(=O)n1ccnc1
InChIInChI=1S/C23H22ClF2N3O5.C16H13ClF2N2O2.C10H13N3O3.ClH/c24-15-12-13(3-5-16(15)25)27-22(31)14-4-6-17(26)20-18(7-10-33-21(14)20)28-23(32)34-11-9-29-8-1-2-19(29)30;17-10-7-8(1-3-11(10)18)21-16(22)9-2-4-12(19)14-13(20)5-6-23-15(9)14;14-9-2-1-4-12(9)6-7-16-10(15)13-5-3-11-8-13;/h3-6,12,18H,1-2,7-11H2,(H,27,31)(H,28,32);1-4,7,13H,5-6,20H2,(H,21,22);3,5,8H,1-2,4,6-7H2;1H/t18-;13-;;/m00../s1
InChIKeyCDADHBLLNUVDMT-SHHVQXTGSA-N
MW1092.33 g/mol
LogP8.61
Rot. Bonds11

About (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

(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 (PubChem CID 161382984) has the molecular formula C49H49Cl3F4N8O10 and a molecular weight of 1092.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161382984
Molecular FormulaC49H49Cl3F4N8O10
Molecular Weight1092.33 g/mol
Exact Mass1090.26
IUPAC Name(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
SMILESCl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.O=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCCN1CCCC1=O.O=C1CCCN1CCOC(=O)n1ccnc1
InChIInChI=1S/C23H22ClF2N3O5.C16H13ClF2N2O2.C10H13N3O3.ClH/c24-15-12-13(3-5-16(15)25)27-22(31)14-4-6-17(26)20-18(7-10-33-21(14)20)28-23(32)34-11-9-29-8-1-2-19(29)30;17-10-7-8(1-3-11(10)18)21-16(22)9-2-4-12(19)14-13(20)5-6-23-15(9)14;14-9-2-1-4-12(9)6-7-16-10(15)13-5-3-11-8-13;/h3-6,12,18H,1-2,7-11H2,(H,27,31)(H,28,32);1-4,7,13H,5-6,20H2,(H,21,22);3,5,8H,1-2,4,6-7H2;1H/t18-;13-;;/m00../s1
InChIKeyCDADHBLLNUVDMT-SHHVQXTGSA-N
XLogP8.61
TPSA225.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.33
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (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 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;[(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
methyl N-[(4R)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340231
(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)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
(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
(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
4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1-carboxamide;methane;(1-methyl-1,2,4-triazol-3-yl)methyl N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-4-yl]carbamate;(1-methyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate
CID 159775094
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 134348560
methyl N-[(4S)-5-fluoro-8-[(4-fluoro-3-methoxyphenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340241
4-amino-5-fluoro-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348372
(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
3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433563

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.O=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCCN1CCCC1=O.O=C1CCCN1CCOC(=O)n1ccnc1.
What is the InChIKey of (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?
The InChIKey is CDADHBLLNUVDMT-SHHVQXTGSA-N. The full InChI is InChI=1S/C23H22ClF2N3O5.C16H13ClF2N2O2.C10H13N3O3.ClH/c24-15-12-13(3-5-16(15)25)27-22(31)14-4-6-17(26)20-18(7-10-33-21(14)20)28-23(32)34-11-9-29-8-1-2-19(29)30;17-10-7-8(1-3-11(10)18)21-16(22)9-2-4-12(19)14-13(20)5-6-23-15(9)14;14-9-2-1-4-12(9)6-7-16-10(15)13-5-3-11-8-13;/h3-6,12,18H,1-2,7-11H2,(H,27,31)(H,28,32);1-4,7,13H,5-6,20H2,(H,21,22);3,5,8H,1-2,4,6-7H2;1H/t18-;13-;;/m00../s1.
What are the key properties of (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?
(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 has a molecular weight of 1092.33 g/mol, XLogP of 8.61, 11 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)-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 is sourced from PubChem (CID 161382984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).