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

C29H29F2N5O2 — CID 155319977

IUPAC(7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(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)NCC[C@@H](O)c4ccc(-c5ccnnc5)nc4)cc3cc2C1
InChIInChI=1S/C29H29F2N5O2/c1-17(2)29(31)8-5-25-22(14-29)12-20-11-21(13-23(30)27(20)36-25)28(38)32-9-7-26(37)19-3-4-24(33-15-19)18-6-10-34-35-16-18/h3-4,6,10-13,15-17,26,37H,5,7-9,14H2,1-2H3,(H,32,38)/t26-,29+/m1/s1
InChIKeyNKKOOWUZOKBJRL-UHSQPCAPSA-N
MW517.58 g/mol
LogP4.93
Rot. Bonds7

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

(7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (PubChem CID 155319977) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is (7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(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-[(3R)-3-hydroxy-3-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
PubChem CID155319977
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name(7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(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)NCC[C@@H](O)c4ccc(-c5ccnnc5)nc4)cc3cc2C1
InChIInChI=1S/C29H29F2N5O2/c1-17(2)29(31)8-5-25-22(14-29)12-20-11-21(13-23(30)27(20)36-25)28(38)32-9-7-26(37)19-3-4-24(33-15-19)18-6-10-34-35-16-18/h3-4,6,10-13,15-17,26,37H,5,7-9,14H2,1-2H3,(H,32,38)/t26-,29+/m1/s1
InChIKeyNKKOOWUZOKBJRL-UHSQPCAPSA-N
XLogP4.93
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(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-[(3R)-3-hydroxy-3-(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-[(3R)-3-hydroxy-3-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (CID 155319977) is (7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(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-[(3R)-3-hydroxy-3-(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-[(3R)-3-hydroxy-3-(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)NCC[C@@H](O)c4ccc(-c5ccnnc5)nc4)cc3cc2C1.
What is the InChIKey of (7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The InChIKey is NKKOOWUZOKBJRL-UHSQPCAPSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-17(2)29(31)8-5-25-22(14-29)12-20-11-21(13-23(30)27(20)36-25)28(38)32-9-7-26(37)19-3-4-24(33-15-19)18-6-10-34-35-16-18/h3-4,6,10-13,15-17,26,37H,5,7-9,14H2,1-2H3,(H,32,38)/t26-,29+/m1/s1.
What are the key properties of (7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
(7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide is sourced from PubChem (CID 155319977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).