2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C32H39F3N10O3S — CID 130384512

About 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 130384512) has the molecular formula C32H39F3N10O3S and a molecular weight of 700.79 g/mol. Its IUPAC name is 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 130384512
• Molecular Formula: C32H39F3N10O3S
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.29
• IUPAC Name: 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CS(C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6cc(CO)nc(C(F)(F)F)n6)CC5)C4)c3)ncnc21
• InChI: InChI=1S/C32H39F3N10O3S/c1-49(2,3)13-12-48-21-43-11-6-25-27(37-20-38-28(25)43)22-15-39-45(16-22)31(7-8-36)18-44(19-31)24-4-9-42(10-5-24)29(47)26-14-23(17-46)40-30(41-26)32(33,34)35/h6,11,14-16,20,24,46H,4-5,7,9-10,12-13,17-19,21H2,1-3H3
• InChIKey: CPIHKHADQCJFNC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 151.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 130384512) is 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CS(C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6cc(CO)nc(C(F)(F)F)n6)CC5)C4)c3)ncnc21.

What is the InChIKey of 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is CPIHKHADQCJFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N10O3S/c1-49(2,3)13-12-48-21-43-11-6-25-27(37-20-38-28(25)43)22-15-39-45(16-22)31(7-8-36)18-44(19-31)24-4-9-42(10-5-24)29(47)26-14-23(17-46)40-30(41-26)32(33,34)35/h6,11,14-16,20,24,46H,4-5,7,9-10,12-13,17-19,21H2,1-3H3.

What are the key properties of 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 700.79 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 130384512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).