XERUPINVBSOCRE-UHFFFAOYSA-N

C₅₆H₅₇F₇N₁₄O₄ — CID 130340114

About XERUPINVBSOCRE-UHFFFAOYSA-N

XERUPINVBSOCRE-UHFFFAOYSA-N (PubChem CID 130340114) has the molecular formula C₅₆H₅₇F₇N₁₄O₄ and a molecular weight of 1123.15 g/mol. Its IUPAC name is N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: XERUPINVBSOCRE-UHFFFAOYSA-N
• PubChem CID: 130340114
• Molecular Formula: C₅₆H₅₇F₇N₁₄O₄
• Molecular Weight: 1123.15 g/mol
• Exact Mass: 1122.46
• IUPAC Name: N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4cc(F)c(CCN(C)CCN(C)c5cc(OC)c(Nc6nccc(-c7c[nH]c8c(F)c(C(F)(F)F)c(F)cc78)n6)cc5NC(=O)C=C)c(F)c34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C56H57F7N14O4/c1-10-47(78)68-38-24-41(45(80-8)26-43(38)76(6)20-18-74(3)4)73-55-65-16-13-37(71-55)33-29-66-42-23-34(57)30(51(59)49(33)42)14-17-75(5)19-21-77(7)44-27-46(81-9)40(25-39(44)69-48(79)11-2)72-54-64-15-12-36(70-54)32-28-67-53-31(32)22-35(58)50(52(53)60)56(61,62)63/h10-13,15-16,22-29,66-67H,1-2,14,17-21H2,3-9H3,(H,68,78)(H,69,79)(H,64,70,72)(H,65,71,73)
• InChIKey: XERUPINVBSOCRE-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 196.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1123.15
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of XERUPINVBSOCRE-UHFFFAOYSA-N (CID 130340114) is N-[5-[[4-[5-[2-[2-[4-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]ethyl]-4,6-difluoro-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for XERUPINVBSOCRE-UHFFFAOYSA-N is C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4cc(F)c(CCN(C)CCN(C)c5cc(OC)c(Nc6nccc(-c7c[nH]c8c(F)c(C(F)(F)F)c(F)cc78)n6)cc5NC(=O)C=C)c(F)c34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of XERUPINVBSOCRE-UHFFFAOYSA-N?

The InChIKey is XERUPINVBSOCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57F7N14O4/c1-10-47(78)68-38-24-41(45(80-8)26-43(38)76(6)20-18-74(3)4)73-55-65-16-13-37(71-55)33-29-66-42-23-34(57)30(51(59)49(33)42)14-17-75(5)19-21-77(7)44-27-46(81-9)40(25-39(44)69-48(79)11-2)72-54-64-15-12-36(70-54)32-28-67-53-31(32)22-35(58)50(52(53)60)56(61,62)63/h10-13,15-16,22-29,66-67H,1-2,14,17-21H2,3-9H3,(H,68,78)(H,69,79)(H,64,70,72)(H,65,71,73).

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

XERUPINVBSOCRE-UHFFFAOYSA-N has a molecular weight of 1123.15 g/mol, XLogP of 10.50, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for XERUPINVBSOCRE-UHFFFAOYSA-N is sourced from PubChem (CID 130340114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130340114 — identifiers, structure, computed properties (public domain)

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