N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine

C26H29F3N4 — CID 90954382

About N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine

N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine (PubChem CID 90954382) has the molecular formula C26H29F3N4 and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine
• PubChem CID: 90954382
• Molecular Formula: C26H29F3N4
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.23
• IUPAC Name: N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine
• SMILES: CCCC#Cc1c(-c2ccc(CNC(C)C(F)(F)F)cn2)n(C2CCC2)c2cnc(C)cc12
• InChI: InChI=1S/C26H29F3N4/c1-4-5-6-10-21-22-13-17(2)30-16-24(22)33(20-8-7-9-20)25(21)23-12-11-19(15-32-23)14-31-18(3)26(27,28)29/h11-13,15-16,18,20,31H,4-5,7-9,14H2,1-3H3
• InChIKey: QUCYQNFPXPAHSR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine?

The IUPAC name of N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine (CID 90954382) is N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine.

What is the SMILES notation for N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine?

The canonical SMILES for N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine is CCCC#Cc1c(-c2ccc(CNC(C)C(F)(F)F)cn2)n(C2CCC2)c2cnc(C)cc12.

What is the InChIKey of N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine?

The InChIKey is QUCYQNFPXPAHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4/c1-4-5-6-10-21-22-13-17(2)30-16-24(22)33(20-8-7-9-20)25(21)23-12-11-19(15-32-23)14-31-18(3)26(27,28)29/h11-13,15-16,18,20,31H,4-5,7-9,14H2,1-3H3.

What are the key properties of N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine?

N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 454.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(1-cyclobutyl-5-methyl-3-pent-1-ynylpyrrolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methyl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 90954382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).