(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H22FN5O2 — CID 155532696

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccnnc1
InChIInChI=1S/C25H22FN5O2/c1-15(2)14-31-23(16-9-10-28-29-13-16)22(19-5-3-4-6-20(19)25(31)33)24(32)30-18-7-8-21(26)17(11-18)12-27/h3-11,13,15,22-23H,14H2,1-2H3,(H,30,32)/t22-,23+/m0/s1
InChIKeyUZCVHUJANACKJX-XZOQPEGZSA-N
MW443.48 g/mol
LogP4.06
Rot. Bonds5

About (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155532696) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155532696
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccnnc1
InChIInChI=1S/C25H22FN5O2/c1-15(2)14-31-23(16-9-10-28-29-13-16)22(19-5-3-4-6-20(19)25(31)33)24(32)30-18-7-8-21(26)17(11-18)12-27/h3-11,13,15,22-23H,14H2,1-2H3,(H,30,32)/t22-,23+/m0/s1
InChIKeyUZCVHUJANACKJX-XZOQPEGZSA-N
XLogP4.06
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Sj-733
CID 89508529
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71276303
(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71276322
(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71276323
(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 71276330
(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 89508562
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 89508600
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 90348154
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 122488859
(3S,4S)-N-(3-Cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazole-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 122488860
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 122488861
US9290457, Example 1.49
CID 124081329

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 155532696) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccnnc1.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UZCVHUJANACKJX-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15(2)14-31-23(16-9-10-28-29-13-16)22(19-5-3-4-6-20(19)25(31)33)24(32)30-18-7-8-21(26)17(11-18)12-27/h3-11,13,15,22-23H,14H2,1-2H3,(H,30,32)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155532696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).