3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C34H34ClF2N5O — CID 174064274

IUPAC3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(F)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CCCN1C(=O)C1CC1)n2[C@@H]1CNC[C@H]1C
InChIInChI=1S/C34H34ClF2N5O/c1-18-16-39-17-28(18)42-27(26-9-5-13-41(26)34(43)20-10-11-20)15-23-19(2)40-32-24(33(23)42)14-21(6-4-12-38)29(31(32)37)22-7-3-8-25(36)30(22)35/h3,7-8,14-15,18,20,26,28,39H,4-6,9-11,13,16-17H2,1-2H3/t18-,26-,28-/m1/s1
InChIKeyHPDGOZKQYDLLLN-MDKLSPHFSA-N
MW602.13 g/mol
LogP7.41
Rot. Bonds6

About 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 174064274) has the molecular formula C34H34ClF2N5O and a molecular weight of 602.13 g/mol. Its IUPAC name is 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID174064274
Molecular FormulaC34H34ClF2N5O
Molecular Weight602.13 g/mol
Exact Mass601.24
IUPAC Name3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(F)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CCCN1C(=O)C1CC1)n2[C@@H]1CNC[C@H]1C
InChIInChI=1S/C34H34ClF2N5O/c1-18-16-39-17-28(18)42-27(26-9-5-13-41(26)34(43)20-10-11-20)15-23-19(2)40-32-24(33(23)42)14-21(6-4-12-38)29(31(32)37)22-7-3-8-25(36)30(22)35/h3,7-8,14-15,18,20,26,28,39H,4-6,9-11,13,16-17H2,1-2H3/t18-,26-,28-/m1/s1
InChIKeyHPDGOZKQYDLLLN-MDKLSPHFSA-N
XLogP7.41
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.13
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 174064274) is 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.
What is the SMILES notation for 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nc2c(F)c(-c3cccc(F)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CCCN1C(=O)C1CC1)n2[C@@H]1CNC[C@H]1C.
What is the InChIKey of 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is HPDGOZKQYDLLLN-MDKLSPHFSA-N. The full InChI is InChI=1S/C34H34ClF2N5O/c1-18-16-39-17-28(18)42-27(26-9-5-13-41(26)34(43)20-10-11-20)15-23-19(2)40-32-24(33(23)42)14-21(6-4-12-38)29(31(32)37)22-7-3-8-25(36)30(22)35/h3,7-8,14-15,18,20,26,28,39H,4-6,9-11,13,16-17H2,1-2H3/t18-,26-,28-/m1/s1.
What are the key properties of 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 602.13 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 174064274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).