2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile

C25H24F3N9O — CID 166913543

About 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile (PubChem CID 166913543) has the molecular formula C25H24F3N9O and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile
• PubChem CID: 166913543
• Molecular Formula: C25H24F3N9O
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(c2ccc(COCNC3(C(F)(F)F)CC3)nc2)C1
• InChI: InChI=1S/C25H24F3N9O/c26-25(27,28)24(4-5-24)34-16-38-12-18-1-2-19(10-31-18)36-13-23(14-36,6-7-29)37-11-17(9-35-37)21-20-3-8-30-22(20)33-15-32-21/h1-3,8-11,15,34H,4-6,12-14,16H2,(H,30,32,33)
• InChIKey: XAGQKXSZCIRVHB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 120.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile (CID 166913543) is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(c2ccc(COCNC3(C(F)(F)F)CC3)nc2)C1.

What is the InChIKey of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile?

The InChIKey is XAGQKXSZCIRVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O/c26-25(27,28)24(4-5-24)34-16-38-12-18-1-2-19(10-31-18)36-13-23(14-36,6-7-29)37-11-17(9-35-37)21-20-3-8-30-22(20)33-15-32-21/h1-3,8-11,15,34H,4-6,12-14,16H2,(H,30,32,33).

What are the key properties of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile?

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile has a molecular weight of 523.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxymethyl]-3-pyridinyl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 166913543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).