2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

C35H35ClN6O3 — CID 134433420

IUPAC2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccccc6Cl)cc5)C4)c3)cc2)CC1
InChIInChI=1S/C35H35ClN6O3/c1-40-16-18-41(19-17-40)34(44)25-10-6-23(7-11-25)27-20-30(32(37)38-21-27)33(43)39-28-14-15-42(22-28)35(45)26-12-8-24(9-13-26)29-4-2-3-5-31(29)36/h2-13,20-21,28H,14-19,22H2,1H3,(H2,37,38)(H,39,43)/t28-/m1/s1
InChIKeySUYLIVHWFORZOJ-MUUNZHRXSA-N
MW623.16 g/mol
LogP4.68
Rot. Bonds6

About 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide (PubChem CID 134433420) has the molecular formula C35H35ClN6O3 and a molecular weight of 623.16 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
PubChem CID134433420
Molecular FormulaC35H35ClN6O3
Molecular Weight623.16 g/mol
Exact Mass622.25
IUPAC Name2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccccc6Cl)cc5)C4)c3)cc2)CC1
InChIInChI=1S/C35H35ClN6O3/c1-40-16-18-41(19-17-40)34(44)25-10-6-23(7-11-25)27-20-30(32(37)38-21-27)33(43)39-28-14-15-42(22-28)35(45)26-12-8-24(9-13-26)29-4-2-3-5-31(29)36/h2-13,20-21,28H,14-19,22H2,1H3,(H2,37,38)(H,39,43)/t28-/m1/s1
InChIKeySUYLIVHWFORZOJ-MUUNZHRXSA-N
XLogP4.68
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.16
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide (CID 134433420) is 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide is CN1CCN(C(=O)c2ccc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccccc6Cl)cc5)C4)c3)cc2)CC1.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The InChIKey is SUYLIVHWFORZOJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H35ClN6O3/c1-40-16-18-41(19-17-40)34(44)25-10-6-23(7-11-25)27-20-30(32(37)38-21-27)33(43)39-28-14-15-42(22-28)35(45)26-12-8-24(9-13-26)29-4-2-3-5-31(29)36/h2-13,20-21,28H,14-19,22H2,1H3,(H2,37,38)(H,39,43)/t28-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide has a molecular weight of 623.16 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 134433420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).