2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide

C36H36ClFN4O3 — CID 153439189

IUPAC2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide
SMILESCN1CCCC1CCOc1ccccc1-c1cnc([C@@H]2CCN(C(=O)c3ccc(-c4ccc(F)cc4Cl)cc3)C2)c(C(N)=O)c1
InChIInChI=1S/C36H36ClFN4O3/c1-41-16-4-5-28(41)15-18-45-33-7-3-2-6-30(33)26-19-31(35(39)43)34(40-21-26)25-14-17-42(22-25)36(44)24-10-8-23(9-11-24)29-13-12-27(38)20-32(29)37/h2-3,6-13,19-21,25,28H,4-5,14-18,22H2,1H3,(H2,39,43)/t25-,28?/m1/s1
InChIKeyDLXGBFWKNJCJGC-RXVAYIKUSA-N
MW627.16 g/mol
LogP6.80
Rot. Bonds9

About 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide

2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide (PubChem CID 153439189) has the molecular formula C36H36ClFN4O3 and a molecular weight of 627.16 g/mol. Its IUPAC name is 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide
PubChem CID153439189
Molecular FormulaC36H36ClFN4O3
Molecular Weight627.16 g/mol
Exact Mass626.25
IUPAC Name2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide
SMILESCN1CCCC1CCOc1ccccc1-c1cnc([C@@H]2CCN(C(=O)c3ccc(-c4ccc(F)cc4Cl)cc3)C2)c(C(N)=O)c1
InChIInChI=1S/C36H36ClFN4O3/c1-41-16-4-5-28(41)15-18-45-33-7-3-2-6-30(33)26-19-31(35(39)43)34(40-21-26)25-14-17-42(22-25)36(44)24-10-8-23(9-11-24)29-13-12-27(38)20-32(29)37/h2-3,6-13,19-21,25,28H,4-5,14-18,22H2,1H3,(H2,39,43)/t25-,28?/m1/s1
InChIKeyDLXGBFWKNJCJGC-RXVAYIKUSA-N
XLogP6.80
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.16
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide (CID 153439189) is 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide is CN1CCCC1CCOc1ccccc1-c1cnc([C@@H]2CCN(C(=O)c3ccc(-c4ccc(F)cc4Cl)cc3)C2)c(C(N)=O)c1.
What is the InChIKey of 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide?
The InChIKey is DLXGBFWKNJCJGC-RXVAYIKUSA-N. The full InChI is InChI=1S/C36H36ClFN4O3/c1-41-16-4-5-28(41)15-18-45-33-7-3-2-6-30(33)26-19-31(35(39)43)34(40-21-26)25-14-17-42(22-25)36(44)24-10-8-23(9-11-24)29-13-12-27(38)20-32(29)37/h2-3,6-13,19-21,25,28H,4-5,14-18,22H2,1H3,(H2,39,43)/t25-,28?/m1/s1.
What are the key properties of 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide?
2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide has a molecular weight of 627.16 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 153439189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).