5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile

C27H27F2N5O4 — CID 129261053

About 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile

5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 129261053) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile
• PubChem CID: 129261053
• Molecular Formula: C27H27F2N5O4
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile
• SMILES: N#Cc1cc(-c2ccnc(NC3OC3C3CC3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1(F)F
• InChI: InChI=1S/C27H27F2N5O4/c28-27(29)14-34(26(36)19-4-6-23(35)32-19)10-8-21(27)37-20-5-3-16(11-18(20)13-30)17-7-9-31-22(12-17)33-25-24(38-25)15-1-2-15/h3,5,7,9,11-12,15,19,21,24-25H,1-2,4,6,8,10,14H2,(H,31,33)(H,32,35)/t19-,21-,24?,25?/m0/s1
• InChIKey: LMBZNRTWUYQSEH-MJWCVAKGSA-N
• XLogP: 3.06
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile (CID 129261053) is 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc(NC3OC3C3CC3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1(F)F.

What is the InChIKey of 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile?

The InChIKey is LMBZNRTWUYQSEH-MJWCVAKGSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c28-27(29)14-34(26(36)19-4-6-23(35)32-19)10-8-21(27)37-20-5-3-16(11-18(20)13-30)17-7-9-31-22(12-17)33-25-24(38-25)15-1-2-15/h3,5,7,9,11-12,15,19,21,24-25H,1-2,4,6,8,10,14H2,(H,31,33)(H,32,35)/t19-,21-,24?,25?/m0/s1.

What are the key properties of 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile?

5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 523.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 129261053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).