6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide

C22H19ClF2N4O3 — CID 135303740

IUPAC6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
SMILESO=C(N[C@@H]1CCCC(F)(F)[C@H]1O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C22H19ClF2N4O3/c23-14-7-5-13(6-8-14)18-11-16(21(32)29(28-18)15-3-2-10-26-12-15)20(31)27-17-4-1-9-22(24,25)19(17)30/h2-3,5-8,10-12,17,19,30H,1,4,9H2,(H,27,31)/t17-,19+/m1/s1
InChIKeyUVUGWPBKNYMLMH-MJGOQNOKSA-N
MW460.87 g/mol
LogP3.23
Rot. Bonds4

About 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide

6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide (PubChem CID 135303740) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
PubChem CID135303740
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
SMILESO=C(N[C@@H]1CCCC(F)(F)[C@H]1O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C22H19ClF2N4O3/c23-14-7-5-13(6-8-14)18-11-16(21(32)29(28-18)15-3-2-10-26-12-15)20(31)27-17-4-1-9-22(24,25)19(17)30/h2-3,5-8,10-12,17,19,30H,1,4,9H2,(H,27,31)/t17-,19+/m1/s1
InChIKeyUVUGWPBKNYMLMH-MJGOQNOKSA-N
XLogP3.23
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide (CID 135303740) is 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide is O=C(N[C@@H]1CCCC(F)(F)[C@H]1O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide?
The InChIKey is UVUGWPBKNYMLMH-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c23-14-7-5-13(6-8-14)18-11-16(21(32)29(28-18)15-3-2-10-26-12-15)20(31)27-17-4-1-9-22(24,25)19(17)30/h2-3,5-8,10-12,17,19,30H,1,4,9H2,(H,27,31)/t17-,19+/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide?
6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide has a molecular weight of 460.87 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide is sourced from PubChem (CID 135303740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).