2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide

C76H76F6N18O3 — CID 138655261

IUPAC2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCNC(=O)c1c[nH]c2c(C(C)CC3CCN(c4ncc5c(n4)c(C(=O)NC)cn5C)c4cc(C(F)F)c(-c5cnn(C)c5)cc43)cc(N3CCC(CC(C)c4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)cc5c(C(=O)NC)c[nH]c45)c4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIInChI=1S/C76H76F6N18O3/c1-38(17-40-13-16-100(76-88-33-64-68(93-76)60(37-94(64)6)75(103)85-5)63-26-57(72(81)82)50(23-52(40)63)45-30-91-97(9)36-45)47-20-46(21-53-58(73(101)83-3)31-86-67(47)53)98-15-12-41(51-22-49(44-29-90-96(8)35-44)56(71(79)80)25-62(51)98)18-39(2)66-69-54(59(32-87-69)74(102)84-4)27-65(92-66)99-14-10-11-42-19-48(43-28-89-95(7)34-43)55(70(77)78)24-61(42)99/h19-41,70-72,86-87H,10-18H2,1-9H3,(H,83,101)(H,84,102)(H,85,103)
InChIKeyMYZDGTLKTBFGON-UHFFFAOYSA-N
MW1403.55 g/mol
LogP15.14
Rot. Bonds18

About 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide

2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 138655261) has the molecular formula C76H76F6N18O3 and a molecular weight of 1403.55 g/mol. Its IUPAC name is 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID138655261
Molecular FormulaC76H76F6N18O3
Molecular Weight1403.55 g/mol
Exact Mass1402.63
IUPAC Name2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCNC(=O)c1c[nH]c2c(C(C)CC3CCN(c4ncc5c(n4)c(C(=O)NC)cn5C)c4cc(C(F)F)c(-c5cnn(C)c5)cc43)cc(N3CCC(CC(C)c4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)cc5c(C(=O)NC)c[nH]c45)c4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIInChI=1S/C76H76F6N18O3/c1-38(17-40-13-16-100(76-88-33-64-68(93-76)60(37-94(64)6)75(103)85-5)63-26-57(72(81)82)50(23-52(40)63)45-30-91-97(9)36-45)47-20-46(21-53-58(73(101)83-3)31-86-67(47)53)98-15-12-41(51-22-49(44-29-90-96(8)35-44)56(71(79)80)25-62(51)98)18-39(2)66-69-54(59(32-87-69)74(102)84-4)27-65(92-66)99-14-10-11-42-19-48(43-28-89-95(7)34-43)55(70(77)78)24-61(42)99/h19-41,70-72,86-87H,10-18H2,1-9H3,(H,83,101)(H,84,102)(H,85,103)
InChIKeyMYZDGTLKTBFGON-UHFFFAOYSA-N
XLogP15.14
TPSA225.66 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.55
LogP ≤ 515.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 138655261) is 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide is CNC(=O)c1c[nH]c2c(C(C)CC3CCN(c4ncc5c(n4)c(C(=O)NC)cn5C)c4cc(C(F)F)c(-c5cnn(C)c5)cc43)cc(N3CCC(CC(C)c4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)cc5c(C(=O)NC)c[nH]c45)c4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12.
What is the InChIKey of 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is MYZDGTLKTBFGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76F6N18O3/c1-38(17-40-13-16-100(76-88-33-64-68(93-76)60(37-94(64)6)75(103)85-5)63-26-57(72(81)82)50(23-52(40)63)45-30-91-97(9)36-45)47-20-46(21-53-58(73(101)83-3)31-86-67(47)53)98-15-12-41(51-22-49(44-29-90-96(8)35-44)56(71(79)80)25-62(51)98)18-39(2)66-69-54(59(32-87-69)74(102)84-4)27-65(92-66)99-14-10-11-42-19-48(43-28-89-95(7)34-43)55(70(77)78)24-61(42)99/h19-41,70-72,86-87H,10-18H2,1-9H3,(H,83,101)(H,84,102)(H,85,103).
What are the key properties of 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 1403.55 g/mol, XLogP of 15.14, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 138655261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).