1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

C20H23F2N5O — CID 169043627

About 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169043627) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169043627
• Molecular Formula: C20H23F2N5O
• Molecular Weight: 387.43 g/mol
• Exact Mass: 387.19
• IUPAC Name: 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cnc(N3C[C@@H](F)[C@@H](F)C3)cc2-c2ccn(C)n2)C1
• InChI: InChI=1S/C20H23F2N5O/c1-3-20(28)26-7-4-13(10-26)15-9-23-19(27-11-16(21)17(22)12-27)8-14(15)18-5-6-25(2)24-18/h3,5-6,8-9,13,16-17H,1,4,7,10-12H2,2H3/t13?,16-,17+
• InChIKey: DQJSODZAUQHBAF-FUCXHRTASA-N
• XLogP: 2.48
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.43
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169043627) is 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cnc(N3C[C@@H](F)[C@@H](F)C3)cc2-c2ccn(C)n2)C1.

What is the InChIKey of 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is DQJSODZAUQHBAF-FUCXHRTASA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-3-20(28)26-7-4-13(10-26)15-9-23-19(27-11-16(21)17(22)12-27)8-14(15)18-5-6-25(2)24-18/h3,5-6,8-9,13,16-17H,1,4,7,10-12H2,2H3/t13?,16-,17+.

What are the key properties of 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 387.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169043627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).