AAYHFCXHGRMKNL-UHFFFAOYSA-N

C₄₄H₃₀F₆N₁₀O₄ — CID 139503888

About AAYHFCXHGRMKNL-UHFFFAOYSA-N

AAYHFCXHGRMKNL-UHFFFAOYSA-N (PubChem CID 139503888) has the molecular formula C₄₄H₃₀F₆N₁₀O₄ and a molecular weight of 876.78 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: AAYHFCXHGRMKNL-UHFFFAOYSA-N
• PubChem CID: 139503888
• Molecular Formula: C₄₄H₃₀F₆N₁₀O₄
• Molecular Weight: 876.78 g/mol
• Exact Mass: 876.24
• IUPAC Name: 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: FC(F)(F)c1cnc(Nc2ccc(-n3cccc3)cc2-c2cc(-n3cccc3)ccc2Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)nc1Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C44H30F6N10O4/c45-43(46,47)31-21-52-42(57-39(31)53-25-5-11-35-37(17-25)63-23-61-35)56-34-10-8-28(60-15-3-4-16-60)20-30(34)29-19-27(59-13-1-2-14-59)7-9-33(29)55-40-32(44(48,49)50)22-51-41(58-40)54-26-6-12-36-38(18-26)64-24-62-36/h1-22H,23-24H2,(H2,51,54,55,58)(H2,52,53,56,57)
• InChIKey: AAYHFCXHGRMKNL-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 146.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.78
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of AAYHFCXHGRMKNL-UHFFFAOYSA-N (CID 139503888) is 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for AAYHFCXHGRMKNL-UHFFFAOYSA-N is FC(F)(F)c1cnc(Nc2ccc(-n3cccc3)cc2-c2cc(-n3cccc3)ccc2Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)nc1Nc1ccc2c(c1)OCO2.

What is the InChIKey of AAYHFCXHGRMKNL-UHFFFAOYSA-N?

The InChIKey is AAYHFCXHGRMKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F6N10O4/c45-43(46,47)31-21-52-42(57-39(31)53-25-5-11-35-37(17-25)63-23-61-35)56-34-10-8-28(60-15-3-4-16-60)20-30(34)29-19-27(59-13-1-2-14-59)7-9-33(29)55-40-32(44(48,49)50)22-51-41(58-40)54-26-6-12-36-38(18-26)64-24-62-36/h1-22H,23-24H2,(H2,51,54,55,58)(H2,52,53,56,57).

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

AAYHFCXHGRMKNL-UHFFFAOYSA-N has a molecular weight of 876.78 g/mol, XLogP of 10.98, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for AAYHFCXHGRMKNL-UHFFFAOYSA-N is sourced from PubChem (CID 139503888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139503888 — identifiers, structure, computed properties (public domain)

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