5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide

C22H25F2N5O2 — CID 118669589

About 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide

5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide (PubChem CID 118669589) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
• PubChem CID: 118669589
• Molecular Formula: C22H25F2N5O2
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.20
• IUPAC Name: 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CC(F)(F)C[C@H]1Cn1nc(C2CCc3ccccc3C2)c(C(N)=O)c1N
• InChI: InChI=1S/C22H25F2N5O2/c1-2-17(30)28-12-22(23,24)10-16(28)11-29-20(25)18(21(26)31)19(27-29)15-8-7-13-5-3-4-6-14(13)9-15/h2-6,15-16H,1,7-12,25H2,(H2,26,31)/t15?,16-/m0/s1
• InChIKey: JOQRVKVRHKTHLQ-LYKKTTPLSA-N
• XLogP: 2.26
• TPSA: 107.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
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 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide (CID 118669589) is 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide is C=CC(=O)N1CC(F)(F)C[C@H]1Cn1nc(C2CCc3ccccc3C2)c(C(N)=O)c1N.

What is the InChIKey of 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide?

The InChIKey is JOQRVKVRHKTHLQ-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-2-17(30)28-12-22(23,24)10-16(28)11-29-20(25)18(21(26)31)19(27-29)15-8-7-13-5-3-4-6-14(13)9-15/h2-6,15-16H,1,7-12,25H2,(H2,26,31)/t15?,16-/m0/s1.

What are the key properties of 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide?

5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 118669589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).