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

C34H38F2N6O2 — CID 155331320

IUPAC(7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)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)c4ccc(-c5ccnnc5)nc4)cc3cc2C1
InChIInChI=1S/C34H38F2N6O2/c1-21(2)34(36)10-5-30-26(18-34)16-24-15-25(17-28(35)32(24)40-30)33(44)41-31(9-14-42-12-7-27(43)8-13-42)22-3-4-29(37-19-22)23-6-11-38-39-20-23/h3-4,6,11,15-17,19-21,27,31,43H,5,7-10,12-14,18H2,1-2H3,(H,41,44)/t31-,34+/m1/s1
InChIKeyDNLGYXDZIJZNRK-FJQKOURKSA-N
MW600.71 g/mol
LogP5.40
Rot. Bonds8

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

(7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (PubChem CID 155331320) has the molecular formula C34H38F2N6O2 and a molecular weight of 600.71 g/mol. Its IUPAC name is (7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide.

Molecular Properties

Compound Name(7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
PubChem CID155331320
Molecular FormulaC34H38F2N6O2
Molecular Weight600.71 g/mol
Exact Mass600.30
IUPAC Name(7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)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)c4ccc(-c5ccnnc5)nc4)cc3cc2C1
InChIInChI=1S/C34H38F2N6O2/c1-21(2)34(36)10-5-30-26(18-34)16-24-15-25(17-28(35)32(24)40-30)33(44)41-31(9-14-42-12-7-27(43)8-13-42)22-3-4-29(37-19-22)23-6-11-38-39-20-23/h3-4,6,11,15-17,19-21,27,31,43H,5,7-10,12-14,18H2,1-2H3,(H,41,44)/t31-,34+/m1/s1
InChIKeyDNLGYXDZIJZNRK-FJQKOURKSA-N
XLogP5.40
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)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)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The IUPAC name of (7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (CID 155331320) is (7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide.
What is the SMILES notation for (7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The canonical SMILES for (7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)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)c4ccc(-c5ccnnc5)nc4)cc3cc2C1.
What is the InChIKey of (7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The InChIKey is DNLGYXDZIJZNRK-FJQKOURKSA-N. The full InChI is InChI=1S/C34H38F2N6O2/c1-21(2)34(36)10-5-30-26(18-34)16-24-15-25(17-28(35)32(24)40-30)33(44)41-31(9-14-42-12-7-27(43)8-13-42)22-3-4-29(37-19-22)23-6-11-38-39-20-23/h3-4,6,11,15-17,19-21,27,31,43H,5,7-10,12-14,18H2,1-2H3,(H,41,44)/t31-,34+/m1/s1.
What are the key properties of (7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
(7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 5.40, 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)-3-(4-hydroxypiperidin-1-yl)-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide is sourced from PubChem (CID 155331320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).