UTSZJRADRCSINL-UHFFFAOYSA-N

C₃₈H₄₂F₈N₁₂ — CID 123836936

About UTSZJRADRCSINL-UHFFFAOYSA-N

UTSZJRADRCSINL-UHFFFAOYSA-N (PubChem CID 123836936) has the molecular formula C₃₈H₄₂F₈N₁₂ and a molecular weight of 818.82 g/mol. Its IUPAC name is 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: UTSZJRADRCSINL-UHFFFAOYSA-N
• PubChem CID: 123836936
• Molecular Formula: C₃₈H₄₂F₈N₁₂
• Molecular Weight: 818.82 g/mol
• Exact Mass: 818.35
• IUPAC Name: 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
• SMILES: FC1(F)CC(N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCCCC4)n3)C2)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1
• InChI: InChI=1S/C38H42F8N12/c39-36(40)18-27(21-58(22-36)35-50-28(23-4-8-47-19-23)16-32(55-35)52-30-14-25(5-9-48-30)37(41,42)43)57-13-7-24(20-57)29-17-33(54-34(51-29)56-11-2-1-3-12-56)53-31-15-26(6-10-49-31)38(44,45)46/h5-6,9-10,14-17,23-24,27,47H,1-4,7-8,11-13,18-22H2,(H,48,50,52,55)(H,49,51,53,54)
• InChIKey: UTSZJRADRCSINL-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 123.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.82
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of UTSZJRADRCSINL-UHFFFAOYSA-N (CID 123836936) is 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

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

The canonical SMILES for UTSZJRADRCSINL-UHFFFAOYSA-N is FC1(F)CC(N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCCCC4)n3)C2)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1.

What is the InChIKey of UTSZJRADRCSINL-UHFFFAOYSA-N?

The InChIKey is UTSZJRADRCSINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F8N12/c39-36(40)18-27(21-58(22-36)35-50-28(23-4-8-47-19-23)16-32(55-35)52-30-14-25(5-9-48-30)37(41,42)43)57-13-7-24(20-57)29-17-33(54-34(51-29)56-11-2-1-3-12-56)53-31-15-26(6-10-49-31)38(44,45)46/h5-6,9-10,14-17,23-24,27,47H,1-4,7-8,11-13,18-22H2,(H,48,50,52,55)(H,49,51,53,54).

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

UTSZJRADRCSINL-UHFFFAOYSA-N has a molecular weight of 818.82 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for UTSZJRADRCSINL-UHFFFAOYSA-N is sourced from PubChem (CID 123836936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123836936 — identifiers, structure, computed properties (public domain)

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