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

C32H36N8O2 — CID 139580481

IUPAC2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3ccc(C(=O)N4CC[C@@H](NC(=O)c5cc(-c6cnn(C)c6)cnc5N)C4)cc3)cc2)CC1
InChIInChI=1S/C32H36N8O2/c1-37-13-15-39(16-14-37)28-9-7-23(8-10-28)22-3-5-24(6-4-22)32(42)40-12-11-27(21-40)36-31(41)29-17-25(18-34-30(29)33)26-19-35-38(2)20-26/h3-10,17-20,27H,11-16,21H2,1-2H3,(H2,33,34)(H,36,41)/t27-/m1/s1
InChIKeyHVWNBHNZXKBMJB-HHHXNRCGSA-N
MW564.69 g/mol
LogP3.13
Rot. Bonds6

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

2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 139580481) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID139580481
Molecular FormulaC32H36N8O2
Molecular Weight564.69 g/mol
Exact Mass564.30
IUPAC Name2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3ccc(C(=O)N4CC[C@@H](NC(=O)c5cc(-c6cnn(C)c6)cnc5N)C4)cc3)cc2)CC1
InChIInChI=1S/C32H36N8O2/c1-37-13-15-39(16-14-37)28-9-7-23(8-10-28)22-3-5-24(6-4-22)32(42)40-12-11-27(21-40)36-31(41)29-17-25(18-34-30(29)33)26-19-35-38(2)20-26/h3-10,17-20,27H,11-16,21H2,1-2H3,(H2,33,34)(H,36,41)/t27-/m1/s1
InChIKeyHVWNBHNZXKBMJB-HHHXNRCGSA-N
XLogP3.13
TPSA112.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325547
2-amino-N-[(3R)-1-[4-(4-fluoro-3-methylphenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325928
2-amino-N-[(3R)-1-[4-(4-methoxy-3,5-dimethylphenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326073
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(4-pyridin-4-yloxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142325717
2-amino-N-[(3R)-1-[4-(2,3-dihydro-1H-indol-5-yl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325398
2-amino-N-[(3R)-1-[4-(3-ethylphenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325798
N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 153439132
2-amino-N-[(3R)-1-[4-(cyclohexen-1-yl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325318
2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 139580522
2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325673
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142326158
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142326316

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 139580481) is 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1CCN(c2ccc(-c3ccc(C(=O)N4CC[C@@H](NC(=O)c5cc(-c6cnn(C)c6)cnc5N)C4)cc3)cc2)CC1.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is HVWNBHNZXKBMJB-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-37-13-15-39(16-14-37)28-9-7-23(8-10-28)22-3-5-24(6-4-22)32(42)40-12-11-27(21-40)36-31(41)29-17-25(18-34-30(29)33)26-19-35-38(2)20-26/h3-10,17-20,27H,11-16,21H2,1-2H3,(H2,33,34)(H,36,41)/t27-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139580481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).