2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

C27H32FN5O4 — CID 90456934

IUPAC2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C27H32FN5O4/c1-18-5-6-20(30-25(34)19-7-8-29-24(15-19)27(2,3)28)16-21(18)22-17-23(33-9-11-36-12-10-33)26(32-31-22)37-14-13-35-4/h5-8,15-17H,9-14H2,1-4H3,(H,30,34)
InChIKeySBBUFHIBOBVZBO-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.17
Rot. Bonds9

About 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90456934) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90456934
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C27H32FN5O4/c1-18-5-6-20(30-25(34)19-7-8-29-24(15-19)27(2,3)28)16-21(18)22-17-23(33-9-11-36-12-10-33)26(32-31-22)37-14-13-35-4/h5-8,15-17H,9-14H2,1-4H3,(H,30,34)
InChIKeySBBUFHIBOBVZBO-UHFFFAOYSA-N
XLogP4.17
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 90456934) is 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is COCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is SBBUFHIBOBVZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-18-5-6-20(30-25(34)19-7-8-29-24(15-19)27(2,3)28)16-21(18)22-17-23(33-9-11-36-12-10-33)26(32-31-22)37-14-13-35-4/h5-8,15-17H,9-14H2,1-4H3,(H,30,34).
What are the key properties of 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropropan-2-yl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90456934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).