[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone

C25H33FN4O2 — CID 91919141

IUPAC[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H33FN4O2/c1-2-30-23(9-13-27-30)24(31)28-14-11-25(12-15-28)17-22(10-16-32-25)29(21-7-8-21)18-19-3-5-20(26)6-4-19/h3-6,9,13,21-22H,2,7-8,10-12,14-18H2,1H3
InChIKeyWSYARXKSASXQRX-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.86
Rot. Bonds6

About [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone

[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone (PubChem CID 91919141) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone
PubChem CID91919141
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H33FN4O2/c1-2-30-23(9-13-27-30)24(31)28-14-11-25(12-15-28)17-22(10-16-32-25)29(21-7-8-21)18-19-3-5-20(26)6-4-19/h3-6,9,13,21-22H,2,7-8,10-12,14-18H2,1H3
InChIKeyWSYARXKSASXQRX-UHFFFAOYSA-N
XLogP3.86
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
(2-Methylpyrazol-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6464895
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 24820103
US11104680, Example 15
CID 131984840
1-(2-methylphenyl)-4-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine
CID 24790603
2-ethyl-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,5-dimethylpyrazole-3-carboxamide
CID 24791660
N-Cyclopropyl-9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919143
4-[(2-Fluorophenyl)methyl]-9-(2-methylpyrazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 134807201
1-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24818875
US9670210, Example 42 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302743
4-cyclopropyl-6-(2-(2,6-dimethylmorpholino)-2-oxoethyl)-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyridazin-7(6H)-one
CID 44036509

Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone?
The IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone (CID 91919141) is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone is CCn1nccc1C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone?
The InChIKey is WSYARXKSASXQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-2-30-23(9-13-27-30)24(31)28-14-11-25(12-15-28)17-22(10-16-32-25)29(21-7-8-21)18-19-3-5-20(26)6-4-19/h3-6,9,13,21-22H,2,7-8,10-12,14-18H2,1H3.
What are the key properties of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone?
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 440.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 91919141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).