NJFKQPHGDREVOZ-UHFFFAOYSA-N

C₃₉H₄₅F₃N₁₀O₂ — CID 90864132

About NJFKQPHGDREVOZ-UHFFFAOYSA-N

NJFKQPHGDREVOZ-UHFFFAOYSA-N (PubChem CID 90864132) has the molecular formula C₃₉H₄₅F₃N₁₀O₂ and a molecular weight of 742.85 g/mol. Its IUPAC name is N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

• Compound Name: NJFKQPHGDREVOZ-UHFFFAOYSA-N
• PubChem CID: 90864132
• Molecular Formula: C₃₉H₄₅F₃N₁₀O₂
• Molecular Weight: 742.85 g/mol
• Exact Mass: 742.37
• IUPAC Name: N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
• SMILES: Cc1nc(C(F)(F)F)ccc1-c1cc(NC(=O)CCCN2CCC(c3ccc4cc(-c5cc(NC(=O)CCCN6CCCC6)n[nH]5)ccc4n3)CC2)n[nH]1
• InChI: InChI=1S/C39H45F3N10O2/c1-25-29(10-13-34(43-25)39(40,41)42)33-24-36(50-48-33)46-38(54)7-5-19-52-20-14-26(15-21-52)30-11-8-27-22-28(9-12-31(27)44-30)32-23-35(49-47-32)45-37(53)6-4-18-51-16-2-3-17-51/h8-13,22-24,26H,2-7,14-21H2,1H3,(H2,45,47,49,53)(H2,46,48,50,54)
• InChIKey: NJFKQPHGDREVOZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.85
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of NJFKQPHGDREVOZ-UHFFFAOYSA-N?

The IUPAC name of NJFKQPHGDREVOZ-UHFFFAOYSA-N (CID 90864132) is N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide.

What is the SMILES notation for NJFKQPHGDREVOZ-UHFFFAOYSA-N?

The canonical SMILES for NJFKQPHGDREVOZ-UHFFFAOYSA-N is Cc1nc(C(F)(F)F)ccc1-c1cc(NC(=O)CCCN2CCC(c3ccc4cc(-c5cc(NC(=O)CCCN6CCCC6)n[nH]5)ccc4n3)CC2)n[nH]1.

What is the InChIKey of NJFKQPHGDREVOZ-UHFFFAOYSA-N?

The InChIKey is NJFKQPHGDREVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N10O2/c1-25-29(10-13-34(43-25)39(40,41)42)33-24-36(50-48-33)46-38(54)7-5-19-52-20-14-26(15-21-52)30-11-8-27-22-28(9-12-31(27)44-30)32-23-35(49-47-32)45-37(53)6-4-18-51-16-2-3-17-51/h8-13,22-24,26H,2-7,14-21H2,1H3,(H2,45,47,49,53)(H2,46,48,50,54).

What are the key properties of NJFKQPHGDREVOZ-UHFFFAOYSA-N?

NJFKQPHGDREVOZ-UHFFFAOYSA-N has a molecular weight of 742.85 g/mol, XLogP of 7.15, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for NJFKQPHGDREVOZ-UHFFFAOYSA-N is sourced from PubChem (CID 90864132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90864132 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.