8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one

C24H26FN5O2 — CID 52943793

IUPAC8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1ncccc1N1CC2(CCC(CNc3cnn(-c4ccccc4F)c3)CC2)OC1=O
InChIInChI=1S/C24H26FN5O2/c1-17-21(7-4-12-26-17)29-16-24(32-23(29)31)10-8-18(9-11-24)13-27-19-14-28-30(15-19)22-6-3-2-5-20(22)25/h2-7,12,14-15,18,27H,8-11,13,16H2,1H3
InChIKeyPKFQIEMWIJWVSK-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.71
Rot. Bonds5

About 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one

8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 52943793) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID52943793
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1ncccc1N1CC2(CCC(CNc3cnn(-c4ccccc4F)c3)CC2)OC1=O
InChIInChI=1S/C24H26FN5O2/c1-17-21(7-4-12-26-17)29-16-24(32-23(29)31)10-8-18(9-11-24)13-27-19-14-28-30(15-19)22-6-3-2-5-20(22)25/h2-7,12,14-15,18,27H,8-11,13,16H2,1H3
InChIKeyPKFQIEMWIJWVSK-UHFFFAOYSA-N
XLogP4.71
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one (CID 52943793) is 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one is Cc1ncccc1N1CC2(CCC(CNc3cnn(-c4ccccc4F)c3)CC2)OC1=O.
What is the InChIKey of 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is PKFQIEMWIJWVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-17-21(7-4-12-26-17)29-16-24(32-23(29)31)10-8-18(9-11-24)13-27-19-14-28-30(15-19)22-6-3-2-5-20(22)25/h2-7,12,14-15,18,27H,8-11,13,16H2,1H3.
What are the key properties of 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 435.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 52943793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).