(2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C26H30FN5O — CID 130205336

About (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 130205336) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 130205336
• Molecular Formula: C26H30FN5O
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.24
• IUPAC Name: (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: C=N[C@H]1CCC(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(C)cc4F)nn3cc2C)C1
• InChI: InChI=1S/C26H30FN5O/c1-16-7-10-20(21(27)12-16)26(33)31-11-5-4-6-23(31)22-14-24-29-25(17(2)15-32(24)30-22)18-8-9-19(13-18)28-3/h7,10,12,14-15,18-19,23H,3-6,8-9,11,13H2,1-2H3/t18?,19-,23-/m0/s1
• InChIKey: KIVYICMCFAXKNO-WUVYZUJSSA-N
• XLogP: 5.19
• TPSA: 62.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 130205336) is (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is C=N[C@H]1CCC(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(C)cc4F)nn3cc2C)C1.

What is the InChIKey of (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is KIVYICMCFAXKNO-WUVYZUJSSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-16-7-10-20(21(27)12-16)26(33)31-11-5-4-6-23(31)22-14-24-29-25(17(2)15-32(24)30-22)18-8-9-19(13-18)28-3/h7,10,12,14-15,18-19,23H,3-6,8-9,11,13H2,1-2H3/t18?,19-,23-/m0/s1.

What are the key properties of (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

(2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 447.56 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 130205336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).