2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide

C28H28N6O2 — CID 142325457

IUPAC2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)NC[C@@H]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C3)c2)cn1
InChIInChI=1S/C28H28N6O2/c1-33-18-24(16-32-33)23-13-25(26(29)30-15-23)27(35)31-14-19-11-12-34(17-19)28(36)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,13,15-16,18-19H,11-12,14,17H2,1H3,(H2,29,30)(H,31,35)/t19-/m0/s1
InChIKeyDJHBCFBOZRSHQF-IBGZPJMESA-N
MW480.57 g/mol
LogP3.62
Rot. Bonds6

About 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide

2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide (PubChem CID 142325457) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
PubChem CID142325457
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)NC[C@@H]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C3)c2)cn1
InChIInChI=1S/C28H28N6O2/c1-33-18-24(16-32-33)23-13-25(26(29)30-15-23)27(35)31-14-19-11-12-34(17-19)28(36)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,13,15-16,18-19H,11-12,14,17H2,1H3,(H2,29,30)(H,31,35)/t19-/m0/s1
InChIKeyDJHBCFBOZRSHQF-IBGZPJMESA-N
XLogP3.62
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(3R)-1-[4-(3-ethylphenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325798
2-amino-N-[(3R)-1-(3-methyl-4-phenylbenzoyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326268
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-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142326316
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
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-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-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 139580464
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide (CID 142325457) is 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)NC[C@@H]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C3)c2)cn1.
What is the InChIKey of 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The InChIKey is DJHBCFBOZRSHQF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N6O2/c1-33-18-24(16-32-33)23-13-25(26(29)30-15-23)27(35)31-14-19-11-12-34(17-19)28(36)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,13,15-16,18-19H,11-12,14,17H2,1H3,(H2,29,30)(H,31,35)/t19-/m0/s1.
What are the key properties of 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 142325457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).