6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one

C38H29F8N5O3 — CID 153260563

IUPAC6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(-c2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1
InChIInChI=1S/C38H29F8N5O3/c1-54-30-15-21(6-9-47-30)29-5-4-27(20-2-3-22-17-48-36(53)28(22)14-20)32(49-29)23(10-19-11-24(39)16-25(40)12-19)13-26(52)18-51-34-31(33(50-51)35(41)42)37(43,44)7-8-38(34,45)46/h2-6,9,11-12,14-16,23,35H,7-8,10,13,17-18H2,1H3,(H,48,53)/t23-/m1/s1
InChIKeyWVDNANJAECOQNX-HSZRJFAPSA-N
MW755.67 g/mol
LogP8.44
Rot. Bonds11

About 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one

6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 153260563) has the molecular formula C38H29F8N5O3 and a molecular weight of 755.67 g/mol. Its IUPAC name is 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
PubChem CID153260563
Molecular FormulaC38H29F8N5O3
Molecular Weight755.67 g/mol
Exact Mass755.21
IUPAC Name6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(-c2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1
InChIInChI=1S/C38H29F8N5O3/c1-54-30-15-21(6-9-47-30)29-5-4-27(20-2-3-22-17-48-36(53)28(22)14-20)32(49-29)23(10-19-11-24(39)16-25(40)12-19)13-26(52)18-51-34-31(33(50-51)35(41)42)37(43,44)7-8-38(34,45)46/h2-6,9,11-12,14-16,23,35H,7-8,10,13,17-18H2,1H3,(H,48,53)/t23-/m1/s1
InChIKeyWVDNANJAECOQNX-HSZRJFAPSA-N
XLogP8.44
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.67
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

5-bromo-6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyridine-2-carboxamide
CID 159671734
(4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
CID 157157468
5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide
CID 157328275
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]acetamide
CID 90162581
2-[3-(difluoromethyl)-4,4,7-trifluoro-7-methyl-5,6-dihydroindazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]ethyl]acetamide
CID 123191093
5-[2-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150353
5-bromo-6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyridine-2-carboxamide;copper(1+);5-(7H-cyclopenta[b]pyridin-3-yl)-6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyridine-2-carboxamide;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;cyanide
CID 159671733
(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one
CID 158650145
5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 162571523
(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one
CID 158882936
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
CID 159849257
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine
CID 144668082

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one (CID 153260563) is 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one is COc1cc(-c2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1.
What is the InChIKey of 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The InChIKey is WVDNANJAECOQNX-HSZRJFAPSA-N. The full InChI is InChI=1S/C38H29F8N5O3/c1-54-30-15-21(6-9-47-30)29-5-4-27(20-2-3-22-17-48-36(53)28(22)14-20)32(49-29)23(10-19-11-24(39)16-25(40)12-19)13-26(52)18-51-34-31(33(50-51)35(41)42)37(43,44)7-8-38(34,45)46/h2-6,9,11-12,14-16,23,35H,7-8,10,13,17-18H2,1H3,(H,48,53)/t23-/m1/s1.
What are the key properties of 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one?
6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 755.67 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 153260563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).