methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate

C19H16F3N5O3 — CID 56944663

About methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate

methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate (PubChem CID 56944663) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate
• PubChem CID: 56944663
• Molecular Formula: C19H16F3N5O3
• Molecular Weight: 419.36 g/mol
• Exact Mass: 419.12
• IUPAC Name: methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)c1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12
• InChI: InChI=1S/C19H16F3N5O3/c1-30-18(29)25-17(28)13-9-23-27-6-5-15(24-16(13)27)26-10-19(21,22)8-14(26)11-3-2-4-12(20)7-11/h2-7,9,14H,8,10H2,1H3,(H,25,28,29)/t14-/m1/s1
• InChIKey: UOSPQJOEKMQTSE-CQSZACIVSA-N
• XLogP: 2.95
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.36
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate?

The IUPAC name of methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate (CID 56944663) is methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate.

What is the SMILES notation for methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate?

The canonical SMILES for methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate is COC(=O)NC(=O)c1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12.

What is the InChIKey of methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate?

The InChIKey is UOSPQJOEKMQTSE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-30-18(29)25-17(28)13-9-23-27-6-5-15(24-16(13)27)26-10-19(21,22)8-14(26)11-3-2-4-12(20)7-11/h2-7,9,14H,8,10H2,1H3,(H,25,28,29)/t14-/m1/s1.

What are the key properties of methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate?

methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate has a molecular weight of 419.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate is sourced from PubChem (CID 56944663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).