N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

C35H43FN6O2 — CID 169272284

IUPACN-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)N(C)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2F)c1
InChIInChI=1S/C35H43FN6O2/c1-3-44-29-16-28(20-37-21-29)30-5-4-24(15-31(30)36)22-41-8-10-42(11-9-41)33-7-6-32(38-39-33)34(43)40(2)23-35-17-25-12-26(18-35)14-27(13-25)19-35/h4-7,15-16,20-21,25-27H,3,8-14,17-19,22-23H2,1-2H3
InChIKeyNGZXUQPPRFLCKW-UHFFFAOYSA-N
MW598.77 g/mol
LogP5.69
Rot. Bonds9

About N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (PubChem CID 169272284) has the molecular formula C35H43FN6O2 and a molecular weight of 598.77 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
PubChem CID169272284
Molecular FormulaC35H43FN6O2
Molecular Weight598.77 g/mol
Exact Mass598.34
IUPAC NameN-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)N(C)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2F)c1
InChIInChI=1S/C35H43FN6O2/c1-3-44-29-16-28(20-37-21-29)30-5-4-24(15-31(30)36)22-41-8-10-42(11-9-41)33-7-6-32(38-39-33)34(43)40(2)23-35-17-25-12-26(18-35)14-27(13-25)19-35/h4-7,15-16,20-21,25-27H,3,8-14,17-19,22-23H2,1-2H3
InChIKeyNGZXUQPPRFLCKW-UHFFFAOYSA-N
XLogP5.69
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272892
N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 164571062
N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272358
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169271876
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169272431
N-(1-adamantylmethyl)-4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169272647
N-(1-adamantylmethyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169273289
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271343
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272304
N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272033
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169272270

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (CID 169272284) is N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)N(C)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2F)c1.
What is the InChIKey of N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?
The InChIKey is NGZXUQPPRFLCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN6O2/c1-3-44-29-16-28(20-37-21-29)30-5-4-24(15-31(30)36)22-41-8-10-42(11-9-41)33-7-6-32(38-39-33)34(43)40(2)23-35-17-25-12-26(18-35)14-27(13-25)19-35/h4-7,15-16,20-21,25-27H,3,8-14,17-19,22-23H2,1-2H3.
What are the key properties of N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide has a molecular weight of 598.77 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 169272284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).