(2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide

C28H25F2N7O3 — CID 144779481

About (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 144779481) has the molecular formula C28H25F2N7O3 and a molecular weight of 545.55 g/mol. Its IUPAC name is (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 144779481
• Molecular Formula: C28H25F2N7O3
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.20
• IUPAC Name: (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(N)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
• InChI: InChI=1S/C28H25F2N7O3/c29-28(30)12-20(13-28)35-26(39)25(18-4-2-1-3-5-18)36(21-11-19(32)15-33-16-21)27(40)22-6-7-24(38)37(22)23-10-17(14-31)8-9-34-23/h1-5,8-11,15-16,20,22,25H,6-7,12-13,32H2,(H,35,39)/t22-,25-/m0/s1
• InChIKey: INNZBLXMGWVEOY-DHLKQENFSA-N
• XLogP: 3.11
• TPSA: 145.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide (CID 144779481) is (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(N)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2)c1.

What is the InChIKey of (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is INNZBLXMGWVEOY-DHLKQENFSA-N. The full InChI is InChI=1S/C28H25F2N7O3/c29-28(30)12-20(13-28)35-26(39)25(18-4-2-1-3-5-18)36(21-11-19(32)15-33-16-21)27(40)22-6-7-24(38)37(22)23-10-17(14-31)8-9-34-23/h1-5,8-11,15-16,20,22,25H,6-7,12-13,32H2,(H,35,39)/t22-,25-/m0/s1.

What are the key properties of (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 545.55 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 144779481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).