[4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone

C24H27ClN6O2 — CID 124977105

IUPAC[4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone
SMILESCN1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4cccc(Cl)c4)CC3)cn2)C1
InChIInChI=1S/C24H27ClN6O2/c1-29-10-7-20(16-29)31-15-18(14-28-31)24(32)30-11-5-17(6-12-30)22-23(27-9-8-26-22)33-21-4-2-3-19(25)13-21/h2-4,8-9,13-15,17,20H,5-7,10-12,16H2,1H3/t20-/m0/s1
InChIKeyLKABDOPVAMSZDQ-FQEVSTJZSA-N
MW466.97 g/mol
LogP4.02
Rot. Bonds5

About [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone

[4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone (PubChem CID 124977105) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone
PubChem CID124977105
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC Name[4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone
SMILESCN1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4cccc(Cl)c4)CC3)cn2)C1
InChIInChI=1S/C24H27ClN6O2/c1-29-10-7-20(16-29)31-15-18(14-28-31)24(32)30-11-5-17(6-12-30)22-23(27-9-8-26-22)33-21-4-2-3-19(25)13-21/h2-4,8-9,13-15,17,20H,5-7,10-12,16H2,1H3/t20-/m0/s1
InChIKeyLKABDOPVAMSZDQ-FQEVSTJZSA-N
XLogP4.02
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone
CID 124975201
[(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95823148
[4-(3-phenoxypyrazin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 95822311
[4-[3-(3-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822283
[4-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822299
[4-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 129458305
(1,3-dimethylpyrazol-4-yl)-[4-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 95822802
[4-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 110151630
[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831746
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110091053
(1,5-dimethylpyrazol-4-yl)-[4-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 95822826
[3-[3-(2-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110256626

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone?
The IUPAC name of [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone (CID 124977105) is [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone.
What is the SMILES notation for [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone?
The canonical SMILES for [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone is CN1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4cccc(Cl)c4)CC3)cn2)C1.
What is the InChIKey of [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone?
The InChIKey is LKABDOPVAMSZDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-29-10-7-20(16-29)31-15-18(14-28-31)24(32)30-11-5-17(6-12-30)22-23(27-9-8-26-22)33-21-4-2-3-19(25)13-21/h2-4,8-9,13-15,17,20H,5-7,10-12,16H2,1H3/t20-/m0/s1.
What are the key properties of [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone?
[4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone has a molecular weight of 466.97 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methanone is sourced from PubChem (CID 124977105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).