(3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide

C33H32FN9O2 — CID 24866473

About (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide

(3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 24866473) has the molecular formula C33H32FN9O2 and a molecular weight of 605.68 g/mol. Its IUPAC name is (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
• PubChem CID: 24866473
• Molecular Formula: C33H32FN9O2
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.27
• IUPAC Name: (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1
• InChI: InChI=1S/C33H32FN9O2/c34-25-18-36-32(37-19-25)23-1-4-27(5-2-23)42-13-15-43(16-14-42)30(44)21-41-12-9-24(20-41)33(45)38-26-3-6-29-28(17-26)31(40-39-29)22-7-10-35-11-8-22/h1-8,10-11,17-19,24H,9,12-16,20-21H2,(H,38,45)(H,39,40)/t24-/m1/s1
• InChIKey: IWKOEPYPEMUZHE-XMMPIXPASA-N
• XLogP: 3.83
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide (CID 24866473) is (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide is O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1.

What is the InChIKey of (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?

The InChIKey is IWKOEPYPEMUZHE-XMMPIXPASA-N. The full InChI is InChI=1S/C33H32FN9O2/c34-25-18-36-32(37-19-25)23-1-4-27(5-2-23)42-13-15-43(16-14-42)30(44)21-41-12-9-24(20-41)33(45)38-26-3-6-29-28(17-26)31(40-39-29)22-7-10-35-11-8-22/h1-8,10-11,17-19,24H,9,12-16,20-21H2,(H,38,45)(H,39,40)/t24-/m1/s1.

What are the key properties of (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?

(3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 605.68 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 24866473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).