2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide

C26H29F2N5O3 — CID 90461094

IUPAC2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC(C)C)nn1
InChIInChI=1S/C26H29F2N5O3/c1-16(2)36-25-22(33-9-11-35-12-10-33)15-21(31-32-25)20-14-19(6-5-17(20)3)30-24(34)18-7-8-29-23(13-18)26(4,27)28/h5-8,13-16H,9-12H2,1-4H3,(H,30,34)
InChIKeyOIYIRZYUSQJZTH-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.83
Rot. Bonds7

About 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide (PubChem CID 90461094) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide
PubChem CID90461094
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC(C)C)nn1
InChIInChI=1S/C26H29F2N5O3/c1-16(2)36-25-22(33-9-11-35-12-10-33)15-21(31-32-25)20-14-19(6-5-17(20)3)30-24(34)18-7-8-29-23(13-18)26(4,27)28/h5-8,13-16H,9-12H2,1-4H3,(H,30,34)
InChIKeyOIYIRZYUSQJZTH-UHFFFAOYSA-N
XLogP4.83
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide (CID 90461094) is 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC(C)C)nn1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide?
The InChIKey is OIYIRZYUSQJZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-16(2)36-25-22(33-9-11-35-12-10-33)15-21(31-32-25)20-14-19(6-5-17(20)3)30-24(34)18-7-8-29-23(13-18)26(4,27)28/h5-8,13-16H,9-12H2,1-4H3,(H,30,34).
What are the key properties of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90461094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).