[3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C43H40ClF7N12O3 — CID 156863561

IUPAC[3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cc(Cl)cc(OCCn2nc3c(c2-c2cc(C(F)(F)F)nn2C)CCN(C(=O)c2c(F)cnc4c2ccn4C)[C@H]3C)c1
InChIInChI=1S/C43H40ClF7N12O3/c1-21-35-27(37(60(6)55-35)30-18-32(42(46,47)48)53-58(30)4)8-11-61(21)40(64)23-15-24(44)17-25(16-23)66-14-13-63-38(31-19-33(43(49,50)51)54-59(31)5)28-9-12-62(22(2)36(28)56-63)41(65)34-26-7-10-57(3)39(26)52-20-29(34)45/h7,10,15-22H,8-9,11-14H2,1-6H3/t21-,22-/m0/s1
InChIKeyUZRSZHAALUXPBH-VXKWHMMOSA-N
MW941.31 g/mol
LogP7.73
Rot. Bonds8

About [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

[3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 156863561) has the molecular formula C43H40ClF7N12O3 and a molecular weight of 941.31 g/mol. Its IUPAC name is [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID156863561
Molecular FormulaC43H40ClF7N12O3
Molecular Weight941.31 g/mol
Exact Mass940.29
IUPAC Name[3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cc(Cl)cc(OCCn2nc3c(c2-c2cc(C(F)(F)F)nn2C)CCN(C(=O)c2c(F)cnc4c2ccn4C)[C@H]3C)c1
InChIInChI=1S/C43H40ClF7N12O3/c1-21-35-27(37(60(6)55-35)30-18-32(42(46,47)48)53-58(30)4)8-11-61(21)40(64)23-15-24(44)17-25(16-23)66-14-13-63-38(31-19-33(43(49,50)51)54-59(31)5)28-9-12-62(22(2)36(28)56-63)41(65)34-26-7-10-57(3)39(26)52-20-29(34)45/h7,10,15-22H,8-9,11-14H2,1-6H3/t21-,22-/m0/s1
InChIKeyUZRSZHAALUXPBH-VXKWHMMOSA-N
XLogP7.73
TPSA138.95 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.31
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 156863561) is [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1cc(Cl)cc(OCCn2nc3c(c2-c2cc(C(F)(F)F)nn2C)CCN(C(=O)c2c(F)cnc4c2ccn4C)[C@H]3C)c1.
What is the InChIKey of [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is UZRSZHAALUXPBH-VXKWHMMOSA-N. The full InChI is InChI=1S/C43H40ClF7N12O3/c1-21-35-27(37(60(6)55-35)30-18-32(42(46,47)48)53-58(30)4)8-11-61(21)40(64)23-15-24(44)17-25(16-23)66-14-13-63-38(31-19-33(43(49,50)51)54-59(31)5)28-9-12-62(22(2)36(28)56-63)41(65)34-26-7-10-57(3)39(26)52-20-29(34)45/h7,10,15-22H,8-9,11-14H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
[3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 941.31 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[2-[(7S)-6-(5-fluoro-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-7-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]ethoxy]phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 156863561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).