N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide

C25H29FN6O2 — CID 3185083

IUPACN-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
SMILESCc1nn(C)cc1C(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1
InChIInChI=1S/C25H29FN6O2/c1-17-21(16-31(2)30-17)23(24(33)29-20-6-4-3-5-7-20)32(15-18-8-10-19(26)11-9-18)25(34)22-14-27-12-13-28-22/h8-14,16,20,23H,3-7,15H2,1-2H3,(H,29,33)
InChIKeyFGIHUFDLUATRFN-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.49
Rot. Bonds7

About N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide

N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide (PubChem CID 3185083) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
PubChem CID3185083
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC NameN-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
SMILESCc1nn(C)cc1C(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1
InChIInChI=1S/C25H29FN6O2/c1-17-21(16-31(2)30-17)23(24(33)29-20-6-4-3-5-7-20)32(15-18-8-10-19(26)11-9-18)25(34)22-14-27-12-13-28-22/h8-14,16,20,23H,3-7,15H2,1-2H3,(H,29,33)
InChIKeyFGIHUFDLUATRFN-UHFFFAOYSA-N
XLogP3.49
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide (CID 3185083) is N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide is Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The InChIKey is FGIHUFDLUATRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-17-21(16-31(2)30-17)23(24(33)29-20-6-4-3-5-7-20)32(15-18-8-10-19(26)11-9-18)25(34)22-14-27-12-13-28-22/h8-14,16,20,23H,3-7,15H2,1-2H3,(H,29,33).
What are the key properties of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3185083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).