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

C35H37ClN6O2 — CID 142325316

IUPAC2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccccc6Cl)cc5)C4)c3)cc2)CC1
InChIInChI=1S/C35H37ClN6O2/c1-40-16-18-41(19-17-40)22-24-6-8-25(9-7-24)28-20-31(33(37)38-21-28)34(43)39-29-14-15-42(23-29)35(44)27-12-10-26(11-13-27)30-4-2-3-5-32(30)36/h2-13,20-21,29H,14-19,22-23H2,1H3,(H2,37,38)(H,39,43)/t29-/m1/s1
InChIKeyUJQXBXVTKIMBAS-GDLZYMKVSA-N
MW609.17 g/mol
LogP5.04
Rot. Bonds7

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

2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide (PubChem CID 142325316) has the molecular formula C35H37ClN6O2 and a molecular weight of 609.17 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
PubChem CID142325316
Molecular FormulaC35H37ClN6O2
Molecular Weight609.17 g/mol
Exact Mass608.27
IUPAC Name2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccccc6Cl)cc5)C4)c3)cc2)CC1
InChIInChI=1S/C35H37ClN6O2/c1-40-16-18-41(19-17-40)22-24-6-8-25(9-7-24)28-20-31(33(37)38-21-28)34(43)39-29-14-15-42(23-29)35(44)27-12-10-26(11-13-27)30-4-2-3-5-32(30)36/h2-13,20-21,29H,14-19,22-23H2,1H3,(H2,37,38)(H,39,43)/t29-/m1/s1
InChIKeyUJQXBXVTKIMBAS-GDLZYMKVSA-N
XLogP5.04
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.17
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 44592137
N-{(3-Endo)-8-[5-(Benzylcarbamoyl)pyridin-2-Yl]-8-Azabicyclo[3.2.1]oct-3-Yl}-2,5-Dimethylbenzene-1,4-Dicarboxamide
CID 60147024
N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 10347471
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385561
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-piperazin-1-ylphenyl)benzoyl]amino]benzamide
CID 44385953
N-[(2S)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 44393407
N-benzyl-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)nicotinamide
CID 11497512
N-butyl-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)nicotinamide
CID 45484671
{4-[1-(2,6-Dichloro-benzyl)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl]-phenyl}-(2-pyrrolidin-1-ylmethylpyrrolidin-1-yl)-methanone
CID 46907265
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-(cyclohexylmethyl)nicotinamide
CID 53317276
(S)-5-chloro-6-(4-(1-(4-chlorobenzoyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-methylnicotinamide
CID 53318514
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-isopropylnicotinamide
CID 53321185

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide (CID 142325316) is 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]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-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-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-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is UJQXBXVTKIMBAS-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H37ClN6O2/c1-40-16-18-41(19-17-40)22-24-6-8-25(9-7-24)28-20-31(33(37)38-21-28)34(43)39-29-14-15-42(23-29)35(44)27-12-10-26(11-13-27)30-4-2-3-5-32(30)36/h2-13,20-21,29H,14-19,22-23H2,1H3,(H2,37,38)(H,39,43)/t29-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(2-chlorophenyl)benzoyl]pyrrolidin-3-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 609.17 g/mol, XLogP of 5.04, 7 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-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 142325316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).