2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

C34H34ClFN6O2 — CID 142325869

IUPAC2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccc(F)cc6Cl)cc5)C4)c3)cc2)CC1
InChIInChI=1S/C34H34ClFN6O2/c1-40-14-16-41(17-15-40)28-9-6-22(7-10-28)25-18-30(32(37)38-20-25)33(43)39-27-12-13-42(21-27)34(44)24-4-2-23(3-5-24)29-11-8-26(36)19-31(29)35/h2-11,18-20,27H,12-17,21H2,1H3,(H2,37,38)(H,39,43)/t27-/m1/s1
InChIKeyYXXAOFLBYAVEMR-HHHXNRCGSA-N
MW613.14 g/mol
LogP5.19
Rot. Bonds6

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

2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 142325869) has the molecular formula C34H34ClFN6O2 and a molecular weight of 613.14 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
PubChem CID142325869
Molecular FormulaC34H34ClFN6O2
Molecular Weight613.14 g/mol
Exact Mass612.24
IUPAC Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccc(F)cc6Cl)cc5)C4)c3)cc2)CC1
InChIInChI=1S/C34H34ClFN6O2/c1-40-14-16-41(17-15-40)28-9-6-22(7-10-28)25-18-30(32(37)38-20-25)33(43)39-27-12-13-42(21-27)34(44)24-4-2-23(3-5-24)29-11-8-26(36)19-31(29)35/h2-11,18-20,27H,12-17,21H2,1H3,(H2,37,38)(H,39,43)/t27-/m1/s1
InChIKeyYXXAOFLBYAVEMR-HHHXNRCGSA-N
XLogP5.19
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.14
LogP ≤ 55.19
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-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (CID 142325869) is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccc(F)cc6Cl)cc5)C4)c3)cc2)CC1.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is YXXAOFLBYAVEMR-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H34ClFN6O2/c1-40-14-16-41(17-15-40)28-9-6-22(7-10-28)25-18-30(32(37)38-20-25)33(43)39-27-12-13-42(21-27)34(44)24-4-2-23(3-5-24)29-11-8-26(36)19-31(29)35/h2-11,18-20,27H,12-17,21H2,1H3,(H2,37,38)(H,39,43)/t27-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 613.14 g/mol, XLogP of 5.19, 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-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 142325869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).