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

C27H28N8O2 — CID 142325437

IUPAC2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Nc4cccc(-c5ccc(N)cc5)c4)C3)c2)cn1
InChIInChI=1S/C27H28N8O2/c1-34-15-20(14-31-34)19-12-24(25(29)30-13-19)26(36)32-23-9-10-35(16-23)27(37)33-22-4-2-3-18(11-22)17-5-7-21(28)8-6-17/h2-8,11-15,23H,9-10,16,28H2,1H3,(H2,29,30)(H,32,36)(H,33,37)/t23-/m1/s1
InChIKeyKGIAHZNSXSSPDB-HSZRJFAPSA-N
MW496.58 g/mol
LogP3.35
Rot. Bonds5

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

2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325437) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID142325437
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Nc4cccc(-c5ccc(N)cc5)c4)C3)c2)cn1
InChIInChI=1S/C27H28N8O2/c1-34-15-20(14-31-34)19-12-24(25(29)30-13-19)26(36)32-23-9-10-35(16-23)27(37)33-22-4-2-3-18(11-22)17-5-7-21(28)8-6-17/h2-8,11-15,23H,9-10,16,28H2,1H3,(H2,29,30)(H,32,36)(H,33,37)/t23-/m1/s1
InChIKeyKGIAHZNSXSSPDB-HSZRJFAPSA-N
XLogP3.35
TPSA144.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325437) is 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Nc4cccc(-c5ccc(N)cc5)c4)C3)c2)cn1.
What is the InChIKey of 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is KGIAHZNSXSSPDB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-34-15-20(14-31-34)19-12-24(25(29)30-13-19)26(36)32-23-9-10-35(16-23)27(37)33-22-4-2-3-18(11-22)17-5-7-21(28)8-6-17/h2-8,11-15,23H,9-10,16,28H2,1H3,(H2,29,30)(H,32,36)(H,33,37)/t23-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).