(7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide

C34H37F3N6O2 — CID 155331543

IUPAC(7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
SMILESCC(C)[C@]1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cnc(-c5ccnnc5)c(F)c4)cc3cc2C1
InChIInChI=1S/C34H37F3N6O2/c1-20(2)34(37)8-3-29-24(17-34)14-22-13-23(15-28(36)32(22)41-29)33(45)42-30(7-12-43-10-5-26(44)6-11-43)25-16-27(35)31(38-18-25)21-4-9-39-40-19-21/h4,9,13-16,18-20,26,30,44H,3,5-8,10-12,17H2,1-2H3,(H,42,45)/t30-,34+/m1/s1
InChIKeyXSBRROLOYKGQLU-HKFHRXRESA-N
MW618.70 g/mol
LogP5.54
Rot. Bonds8

About (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide

(7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (PubChem CID 155331543) has the molecular formula C34H37F3N6O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide.

Molecular Properties

Compound Name(7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
PubChem CID155331543
Molecular FormulaC34H37F3N6O2
Molecular Weight618.70 g/mol
Exact Mass618.29
IUPAC Name(7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
SMILESCC(C)[C@]1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cnc(-c5ccnnc5)c(F)c4)cc3cc2C1
InChIInChI=1S/C34H37F3N6O2/c1-20(2)34(37)8-3-29-24(17-34)14-22-13-23(15-28(36)32(22)41-29)33(45)42-30(7-12-43-10-5-26(44)6-11-43)25-16-27(35)31(38-18-25)21-4-9-39-40-19-21/h4,9,13-16,18-20,26,30,44H,3,5-8,10-12,17H2,1-2H3,(H,42,45)/t30-,34+/m1/s1
InChIKeyXSBRROLOYKGQLU-HKFHRXRESA-N
XLogP5.54
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The IUPAC name of (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (CID 155331543) is (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide.
What is the SMILES notation for (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The canonical SMILES for (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide is CC(C)[C@]1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cnc(-c5ccnnc5)c(F)c4)cc3cc2C1.
What is the InChIKey of (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The InChIKey is XSBRROLOYKGQLU-HKFHRXRESA-N. The full InChI is InChI=1S/C34H37F3N6O2/c1-20(2)34(37)8-3-29-24(17-34)14-22-13-23(15-28(36)32(22)41-29)33(45)42-30(7-12-43-10-5-26(44)6-11-43)25-16-27(35)31(38-18-25)21-4-9-39-40-19-21/h4,9,13-16,18-20,26,30,44H,3,5-8,10-12,17H2,1-2H3,(H,42,45)/t30-,34+/m1/s1.
What are the key properties of (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
(7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide has a molecular weight of 618.70 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7-difluoro-N-[(1R)-1-(5-fluoro-6-pyridazin-4-yl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide is sourced from PubChem (CID 155331543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).