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

C35H34ClFN4O3 — CID 153439137

IUPAC2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide
SMILESCN1CCC(COc2ccccc2-c2cnc([C@@H]3CCN(C(=O)c4ccc(-c5ccc(F)cc5Cl)cc4)C3)c(C(N)=O)c2)C1
InChIInChI=1S/C35H34ClFN4O3/c1-40-14-12-22(19-40)21-44-32-5-3-2-4-29(32)26-16-30(34(38)42)33(39-18-26)25-13-15-41(20-25)35(43)24-8-6-23(7-9-24)28-11-10-27(37)17-31(28)36/h2-11,16-18,22,25H,12-15,19-21H2,1H3,(H2,38,42)/t22?,25-/m1/s1
InChIKeyPWOVDCVWULBDOB-NRWPOFLRSA-N
MW613.13 g/mol
LogP6.27
Rot. Bonds8

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

2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide (PubChem CID 153439137) has the molecular formula C35H34ClFN4O3 and a molecular weight of 613.13 g/mol. Its IUPAC name is 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide
PubChem CID153439137
Molecular FormulaC35H34ClFN4O3
Molecular Weight613.13 g/mol
Exact Mass612.23
IUPAC Name2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide
SMILESCN1CCC(COc2ccccc2-c2cnc([C@@H]3CCN(C(=O)c4ccc(-c5ccc(F)cc5Cl)cc4)C3)c(C(N)=O)c2)C1
InChIInChI=1S/C35H34ClFN4O3/c1-40-14-12-22(19-40)21-44-32-5-3-2-4-29(32)26-16-30(34(38)42)33(39-18-26)25-13-15-41(20-25)35(43)24-8-6-23(7-9-24)28-11-10-27(37)17-31(28)36/h2-11,16-18,22,25H,12-15,19-21H2,1H3,(H2,38,42)/t22?,25-/m1/s1
InChIKeyPWOVDCVWULBDOB-NRWPOFLRSA-N
XLogP6.27
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.13
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]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-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide (CID 153439137) is 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide is CN1CCC(COc2ccccc2-c2cnc([C@@H]3CCN(C(=O)c4ccc(-c5ccc(F)cc5Cl)cc4)C3)c(C(N)=O)c2)C1.
What is the InChIKey of 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide?
The InChIKey is PWOVDCVWULBDOB-NRWPOFLRSA-N. The full InChI is InChI=1S/C35H34ClFN4O3/c1-40-14-12-22(19-40)21-44-32-5-3-2-4-29(32)26-16-30(34(38)42)33(39-18-26)25-13-15-41(20-25)35(43)24-8-6-23(7-9-24)28-11-10-27(37)17-31(28)36/h2-11,16-18,22,25H,12-15,19-21H2,1H3,(H2,38,42)/t22?,25-/m1/s1.
What are the key properties of 2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide?
2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide has a molecular weight of 613.13 g/mol, XLogP of 6.27, 8 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-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 153439137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).