2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one

C25H39FN4O — CID 166318942

IUPAC2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one
SMILESCCCC(CC1CCCCC1)C(=O)N1CCCCC1C1CCCN1c1nccnc1F
InChIInChI=1S/C25H39FN4O/c1-2-9-20(18-19-10-4-3-5-11-19)25(31)30-16-7-6-12-22(30)21-13-8-17-29(21)24-23(26)27-14-15-28-24/h14-15,19-22H,2-13,16-18H2,1H3
InChIKeyMXABWBUMVHFADL-UHFFFAOYSA-N
MW430.61 g/mol
LogP5.35
Rot. Bonds7

About 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one

2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one (PubChem CID 166318942) has the molecular formula C25H39FN4O and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one
PubChem CID166318942
Molecular FormulaC25H39FN4O
Molecular Weight430.61 g/mol
Exact Mass430.31
IUPAC Name2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one
SMILESCCCC(CC1CCCCC1)C(=O)N1CCCCC1C1CCCN1c1nccnc1F
InChIInChI=1S/C25H39FN4O/c1-2-9-20(18-19-10-4-3-5-11-19)25(31)30-16-7-6-12-22(30)21-13-8-17-29(21)24-23(26)27-14-15-28-24/h14-15,19-22H,2-13,16-18H2,1H3
InChIKeyMXABWBUMVHFADL-UHFFFAOYSA-N
XLogP5.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one (CID 166318942) is 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one is CCCC(CC1CCCCC1)C(=O)N1CCCCC1C1CCCN1c1nccnc1F.
What is the InChIKey of 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one?
The InChIKey is MXABWBUMVHFADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN4O/c1-2-9-20(18-19-10-4-3-5-11-19)25(31)30-16-7-6-12-22(30)21-13-8-17-29(21)24-23(26)27-14-15-28-24/h14-15,19-22H,2-13,16-18H2,1H3.
What are the key properties of 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one?
2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one has a molecular weight of 430.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1-[2-[1-(3-fluoropyrazin-2-yl)pyrrolidin-2-yl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 166318942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).