(1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride

C93H92ClF4N17O11 — CID 159952877

IUPAC(1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride
SMILESCC1(C)C[C@@H](O)[C@H](N)c2cc(F)c(F)cc21.Cc1cc(N)c(-c2ccccc2)nc1C(=O)O.Cc1ccc(OC(=O)Nc2cc(C)c(C(=O)NCc3nnc(C)o3)nc2-c2ccccc2)cc1.Cc1nnc(CNC(=O)c2nc(-c3ccccc3)c(N)cc2C)o1.Cl.[C-]#[N+]c1nc(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)cc1C
InChIInChI=1S/C26H24F2N4O2.C25H23N5O4.C17H17N5O2.C13H12N2O2.C12H15F2NO.ClH/c1-14-10-20(22(31-24(14)29-4)15-8-6-5-7-9-15)30-25(34)32-23-16-11-18(27)19(28)12-17(16)26(2,3)13-21(23)33;1-15-9-11-19(12-10-15)34-25(32)27-20-13-16(2)22(28-23(20)18-7-5-4-6-8-18)24(31)26-14-21-30-29-17(3)33-21;1-10-8-13(18)16(12-6-4-3-5-7-12)20-15(10)17(23)19-9-14-22-21-11(2)24-14;1-8-7-10(14)12(15-11(8)13(16)17)9-5-3-2-4-6-9;1-12(2)5-10(16)11(15)6-3-8(13)9(14)4-7(6)12;/h5-12,21,23,33H,13H2,1-3H3,(H2,30,32,34);4-13H,14H2,1-3H3,(H,26,31)(H,27,32);3-8H,9,18H2,1-2H3,(H,19,23);2-7H,14H2,1H3,(H,16,17);3-4,10-11,16H,5,15H2,1-2H3;1H/t21-,23-;;;;10-,11-;/m1...1./s1
InChIKeyVVLFXUCDTPLFLQ-JKZDAKOFSA-N
MW1735.31 g/mol
LogP17.42
Rot. Bonds15

About (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride

(1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride (PubChem CID 159952877) has the molecular formula C93H92ClF4N17O11 and a molecular weight of 1735.31 g/mol. Its IUPAC name is (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride.

Molecular Properties

Compound Name(1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride
PubChem CID159952877
Molecular FormulaC93H92ClF4N17O11
Molecular Weight1735.31 g/mol
Exact Mass1733.68
IUPAC Name(1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride
SMILESCC1(C)C[C@@H](O)[C@H](N)c2cc(F)c(F)cc21.Cc1cc(N)c(-c2ccccc2)nc1C(=O)O.Cc1ccc(OC(=O)Nc2cc(C)c(C(=O)NCc3nnc(C)o3)nc2-c2ccccc2)cc1.Cc1nnc(CNC(=O)c2nc(-c3ccccc3)c(N)cc2C)o1.Cl.[C-]#[N+]c1nc(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)cc1C
InChIInChI=1S/C26H24F2N4O2.C25H23N5O4.C17H17N5O2.C13H12N2O2.C12H15F2NO.ClH/c1-14-10-20(22(31-24(14)29-4)15-8-6-5-7-9-15)30-25(34)32-23-16-11-18(27)19(28)12-17(16)26(2,3)13-21(23)33;1-15-9-11-19(12-10-15)34-25(32)27-20-13-16(2)22(28-23(20)18-7-5-4-6-8-18)24(31)26-14-21-30-29-17(3)33-21;1-10-8-13(18)16(12-6-4-3-5-7-12)20-15(10)17(23)19-9-14-22-21-11(2)24-14;1-8-7-10(14)12(15-11(8)13(16)17)9-5-3-2-4-6-9;1-12(2)5-10(16)11(15)6-3-8(13)9(14)4-7(6)12;/h5-12,21,23,33H,13H2,1-3H3,(H2,30,32,34);4-13H,14H2,1-3H3,(H,26,31)(H,27,32);3-8H,9,18H2,1-2H3,(H,19,23);2-7H,14H2,1H3,(H,16,17);3-4,10-11,16H,5,15H2,1-2H3;1H/t21-,23-;;;;10-,11-;/m1...1./s1
InChIKeyVVLFXUCDTPLFLQ-JKZDAKOFSA-N
XLogP17.42
TPSA427.24 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001735.31
LogP ≤ 517.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride?
The IUPAC name of (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride (CID 159952877) is (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride.
What is the SMILES notation for (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride?
The canonical SMILES for (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride is CC1(C)C[C@@H](O)[C@H](N)c2cc(F)c(F)cc21.Cc1cc(N)c(-c2ccccc2)nc1C(=O)O.Cc1ccc(OC(=O)Nc2cc(C)c(C(=O)NCc3nnc(C)o3)nc2-c2ccccc2)cc1.Cc1nnc(CNC(=O)c2nc(-c3ccccc3)c(N)cc2C)o1.Cl.[C-]#[N+]c1nc(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)cc1C.
What is the InChIKey of (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride?
The InChIKey is VVLFXUCDTPLFLQ-JKZDAKOFSA-N. The full InChI is InChI=1S/C26H24F2N4O2.C25H23N5O4.C17H17N5O2.C13H12N2O2.C12H15F2NO.ClH/c1-14-10-20(22(31-24(14)29-4)15-8-6-5-7-9-15)30-25(34)32-23-16-11-18(27)19(28)12-17(16)26(2,3)13-21(23)33;1-15-9-11-19(12-10-15)34-25(32)27-20-13-16(2)22(28-23(20)18-7-5-4-6-8-18)24(31)26-14-21-30-29-17(3)33-21;1-10-8-13(18)16(12-6-4-3-5-7-12)20-15(10)17(23)19-9-14-22-21-11(2)24-14;1-8-7-10(14)12(15-11(8)13(16)17)9-5-3-2-4-6-9;1-12(2)5-10(16)11(15)6-3-8(13)9(14)4-7(6)12;/h5-12,21,23,33H,13H2,1-3H3,(H2,30,32,34);4-13H,14H2,1-3H3,(H,26,31)(H,27,32);3-8H,9,18H2,1-2H3,(H,19,23);2-7H,14H2,1H3,(H,16,17);3-4,10-11,16H,5,15H2,1-2H3;1H/t21-,23-;;;;10-,11-;/m1...1./s1.
What are the key properties of (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride?
(1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride has a molecular weight of 1735.31 g/mol, XLogP of 17.42, 15 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-amino-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;5-amino-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide;5-amino-3-methyl-6-phenylpyridine-2-carboxylic acid;1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(6-isocyano-5-methyl-2-phenyl-3-pyridinyl)urea;(4-methylphenyl) N-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylcarbamoyl]-2-phenyl-3-pyridinyl]carbamate;hydrochloride is sourced from PubChem (CID 159952877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).