(3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C26H30F2N6O2 — CID 131996379

About (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 131996379) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 131996379
• Molecular Formula: C26H30F2N6O2
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.24
• IUPAC Name: (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: C/N=C/[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(F)c(F)c4C)nn3cc2C)C[C@@H]1O
• InChI: InChI=1S/C26H30F2N6O2/c1-15-12-34-23(30-25(15)32-13-17(11-29-3)22(35)14-32)10-20(31-34)21-6-4-5-9-33(21)26(36)18-7-8-19(27)24(28)16(18)2/h7-8,10-12,17,21-22,35H,4-6,9,13-14H2,1-3H3/b29-11+/t17-,21+,22+/m1/s1
• InChIKey: YSNSDDABXSQOOP-IRZUSLCOSA-N
• XLogP: 3.49
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 131996379) is (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is C/N=C/[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(F)c(F)c4C)nn3cc2C)C[C@@H]1O.

What is the InChIKey of (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is YSNSDDABXSQOOP-IRZUSLCOSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-15-12-34-23(30-25(15)32-13-17(11-29-3)22(35)14-32)10-20(31-34)21-6-4-5-9-33(21)26(36)18-7-8-19(27)24(28)16(18)2/h7-8,10-12,17,21-22,35H,4-6,9,13-14H2,1-3H3/b29-11+/t17-,21+,22+/m1/s1.

What are the key properties of (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

(3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 496.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 131996379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).