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

C28H30N8O2 — CID 142325445

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

2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325445) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 142325445
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Nc4cccc(-c5ccc(CN)cc5)c4)C3)c2)cn1
• InChI: InChI=1S/C28H30N8O2/c1-35-16-22(15-32-35)21-12-25(26(30)31-14-21)27(37)33-24-9-10-36(17-24)28(38)34-23-4-2-3-20(11-23)19-7-5-18(13-29)6-8-19/h2-8,11-12,14-16,24H,9-10,13,17,29H2,1H3,(H2,30,31)(H,33,37)(H,34,38)/t24-/m1/s1
• InChIKey: WZBLGDMJDNADKN-XMMPIXPASA-N
• XLogP: 3.23
• TPSA: 144.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325445) is 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]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-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]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(CN)cc5)c4)C3)c2)cn1.

What is the InChIKey of 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is WZBLGDMJDNADKN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N8O2/c1-35-16-22(15-32-35)21-12-25(26(30)31-14-21)27(37)33-24-9-10-36(17-24)28(38)34-23-4-2-3-20(11-23)19-7-5-18(13-29)6-8-19/h2-8,11-12,14-16,24H,9-10,13,17,29H2,1H3,(H2,30,31)(H,33,37)(H,34,38)/t24-/m1/s1.

What are the key properties of 2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[(3R)-1-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 3.23, 6 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-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).