methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate

C54H48F4N6O8 — CID 166131162

IUPACmethyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)N3Cc4ccc(F)cc4C3)cn2)ccc1N(CC(F)F)C(C)=O.COC(=O)c1cc(-c2ccc(C(=O)N3Cc4ccc(F)cc4C3)cn2)ccc1N(CC1CC1)C(C)=O
InChIInChI=1S/C28H26FN3O4.C26H22F3N3O4/c1-17(33)32(14-18-3-4-18)26-10-7-19(12-24(26)28(35)36-2)25-9-6-20(13-30-25)27(34)31-15-21-5-8-23(29)11-22(21)16-31;1-15(33)32(14-24(28)29)23-8-5-16(10-21(23)26(35)36-2)22-7-4-17(11-30-22)25(34)31-12-18-3-6-20(27)9-19(18)13-31/h5-13,18H,3-4,14-16H2,1-2H3;3-11,24H,12-14H2,1-2H3
InChIKeyFXAKQHBNFFZHHN-UHFFFAOYSA-N
MW985.00 g/mol
LogP9.04
Rot. Bonds12

About methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate

methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate (PubChem CID 166131162) has the molecular formula C54H48F4N6O8 and a molecular weight of 985.00 g/mol. Its IUPAC name is methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate
PubChem CID166131162
Molecular FormulaC54H48F4N6O8
Molecular Weight985.00 g/mol
Exact Mass984.35
IUPAC Namemethyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)N3Cc4ccc(F)cc4C3)cn2)ccc1N(CC(F)F)C(C)=O.COC(=O)c1cc(-c2ccc(C(=O)N3Cc4ccc(F)cc4C3)cn2)ccc1N(CC1CC1)C(C)=O
InChIInChI=1S/C28H26FN3O4.C26H22F3N3O4/c1-17(33)32(14-18-3-4-18)26-10-7-19(12-24(26)28(35)36-2)25-9-6-20(13-30-25)27(34)31-15-21-5-8-23(29)11-22(21)16-31;1-15(33)32(14-24(28)29)23-8-5-16(10-21(23)26(35)36-2)22-7-4-17(11-30-22)25(34)31-12-18-3-6-20(27)9-19(18)13-31/h5-13,18H,3-4,14-16H2,1-2H3;3-11,24H,12-14H2,1-2H3
InChIKeyFXAKQHBNFFZHHN-UHFFFAOYSA-N
XLogP9.04
TPSA159.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.00
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate with MolForge

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Related Compounds

methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate
CID 166131041
methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate
CID 166131169
methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
CID 166131234
N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]acetamide
CID 167199889
6-[4-[acetyl(cyclopropylmethyl)amino]-3-cyanophenyl]-N-methylpyridine-3-carboxamide
CID 166131221
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 166131077
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 166131232
6-[4-[acetyl(cyclopropylmethyl)amino]-3-fluorophenyl]-N-[2-(6-chloro-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 166130990
6-[4-[acetyl(2,2-difluoroethyl)amino]-3-chlorophenyl]-N-(pyridazin-4-ylmethyl)pyridine-3-carboxamide
CID 166131176
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[(2-amino-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 164884802
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 172500675
(E)-N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
CID 166131233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate (CID 166131162) is methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate is COC(=O)c1cc(-c2ccc(C(=O)N3Cc4ccc(F)cc4C3)cn2)ccc1N(CC(F)F)C(C)=O.COC(=O)c1cc(-c2ccc(C(=O)N3Cc4ccc(F)cc4C3)cn2)ccc1N(CC1CC1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate?
The InChIKey is FXAKQHBNFFZHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4.C26H22F3N3O4/c1-17(33)32(14-18-3-4-18)26-10-7-19(12-24(26)28(35)36-2)25-9-6-20(13-30-25)27(34)31-15-21-5-8-23(29)11-22(21)16-31;1-15(33)32(14-24(28)29)23-8-5-16(10-21(23)26(35)36-2)22-7-4-17(11-30-22)25(34)31-12-18-3-6-20(27)9-19(18)13-31/h5-13,18H,3-4,14-16H2,1-2H3;3-11,24H,12-14H2,1-2H3.
What are the key properties of methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate?
methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate has a molecular weight of 985.00 g/mol, XLogP of 9.04, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 166131162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).