3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C37H30Cl2F4N6O — CID 177139561

IUPAC3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5cc(C(F)(F)F)ccn5)C4)N3C(=O)C3CC3)cc12
InChIInChI=1S/C37H30Cl2F4N6O/c1-18-25-15-28(47-33(25)26-13-20(4-3-10-44)30(32(40)34(26)46-18)24-5-2-6-27(38)31(24)39)35-21-12-23(49(35)36(50)19-7-8-19)17-48(16-21)29-14-22(9-11-45-29)37(41,42)43/h2,5-6,9,11,13-15,19,21,23,35,47H,3-4,7-8,12,16-17H2,1H3
InChIKeyLLAACILPJJPOSG-UHFFFAOYSA-N
MW721.59 g/mol
LogP9.20
Rot. Bonds6

About 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 177139561) has the molecular formula C37H30Cl2F4N6O and a molecular weight of 721.59 g/mol. Its IUPAC name is 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID177139561
Molecular FormulaC37H30Cl2F4N6O
Molecular Weight721.59 g/mol
Exact Mass720.18
IUPAC Name3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5cc(C(F)(F)F)ccn5)C4)N3C(=O)C3CC3)cc12
InChIInChI=1S/C37H30Cl2F4N6O/c1-18-25-15-28(47-33(25)26-13-20(4-3-10-44)30(32(40)34(26)46-18)24-5-2-6-27(38)31(24)39)35-21-12-23(49(35)36(50)19-7-8-19)17-48(16-21)29-14-22(9-11-45-29)37(41,42)43/h2,5-6,9,11,13-15,19,21,23,35,47H,3-4,7-8,12,16-17H2,1H3
InChIKeyLLAACILPJJPOSG-UHFFFAOYSA-N
XLogP9.20
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.59
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 177139561) is 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5cc(C(F)(F)F)ccn5)C4)N3C(=O)C3CC3)cc12.
What is the InChIKey of 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is LLAACILPJJPOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30Cl2F4N6O/c1-18-25-15-28(47-33(25)26-13-20(4-3-10-44)30(32(40)34(26)46-18)24-5-2-6-27(38)31(24)39)35-21-12-23(49(35)36(50)19-7-8-19)17-48(16-21)29-14-22(9-11-45-29)37(41,42)43/h2,5-6,9,11,13-15,19,21,23,35,47H,3-4,7-8,12,16-17H2,1H3.
What are the key properties of 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 721.59 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 177139561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).