N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide

C41H41F4N7O5 — CID 152603770

IUPACN-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C41H41F4N7O5/c1-46-36-28-18-27(31(42)19-32(28)48-20-29(36)38(55)50-24-9-10-24)22-8-12-25(30(17-22)41(43,44)45)37(54)47-16-6-4-2-3-5-7-23-11-13-26-33(49-23)21-52(40(26)57)34-14-15-35(53)51-39(34)56/h8,11-13,17-20,24,34H,2-7,9-10,14-16,21H2,1H3,(H,46,48)(H,47,54)(H,50,55)(H,51,53,56)
InChIKeyYYBXEQYGXGQFQE-UHFFFAOYSA-N
MW787.81 g/mol
LogP6.07
Rot. Bonds14

About N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide

N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (PubChem CID 152603770) has the molecular formula C41H41F4N7O5 and a molecular weight of 787.81 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
PubChem CID152603770
Molecular FormulaC41H41F4N7O5
Molecular Weight787.81 g/mol
Exact Mass787.31
IUPAC NameN-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C41H41F4N7O5/c1-46-36-28-18-27(31(42)19-32(28)48-20-29(36)38(55)50-24-9-10-24)22-8-12-25(30(17-22)41(43,44)45)37(54)47-16-6-4-2-3-5-7-23-11-13-26-33(49-23)21-52(40(26)57)34-14-15-35(53)51-39(34)56/h8,11-13,17-20,24,34H,2-7,9-10,14-16,21H2,1H3,(H,46,48)(H,47,54)(H,50,55)(H,51,53,56)
InChIKeyYYBXEQYGXGQFQE-UHFFFAOYSA-N
XLogP6.07
TPSA162.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.81
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (CID 152603770) is N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(C(F)(F)F)c3)cc12.
What is the InChIKey of N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The InChIKey is YYBXEQYGXGQFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F4N7O5/c1-46-36-28-18-27(31(42)19-32(28)48-20-29(36)38(55)50-24-9-10-24)22-8-12-25(30(17-22)41(43,44)45)37(54)47-16-6-4-2-3-5-7-23-11-13-26-33(49-23)21-52(40(26)57)34-14-15-35(53)51-39(34)56/h8,11-13,17-20,24,34H,2-7,9-10,14-16,21H2,1H3,(H,46,48)(H,47,54)(H,50,55)(H,51,53,56).
What are the key properties of N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide has a molecular weight of 787.81 g/mol, XLogP of 6.07, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is sourced from PubChem (CID 152603770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).