[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone

C18H23F2N7O3 — CID 171144365

IUPAC[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CC(F)(F)CC1Cn1cc(C(=O)N2CCOCC2)nn1
InChIInChI=1S/C18H23F2N7O3/c1-2-27-15(3-4-21-27)17(29)26-12-18(19,20)9-13(26)10-25-11-14(22-23-25)16(28)24-5-7-30-8-6-24/h3-4,11,13H,2,5-10,12H2,1H3
InChIKeyVNOLVOUEIXXADX-UHFFFAOYSA-N
MW423.42 g/mol
LogP0.52
Rot. Bonds5

About [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone

[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone (PubChem CID 171144365) has the molecular formula C18H23F2N7O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
PubChem CID171144365
Molecular FormulaC18H23F2N7O3
Molecular Weight423.42 g/mol
Exact Mass423.18
IUPAC Name[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CC(F)(F)CC1Cn1cc(C(=O)N2CCOCC2)nn1
InChIInChI=1S/C18H23F2N7O3/c1-2-27-15(3-4-21-27)17(29)26-12-18(19,20)9-13(26)10-25-11-14(22-23-25)16(28)24-5-7-30-8-6-24/h3-4,11,13H,2,5-10,12H2,1H3
InChIKeyVNOLVOUEIXXADX-UHFFFAOYSA-N
XLogP0.52
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidine-1-carboxamide
CID 171144351
[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 171144352
1-[[1-(1,5-dimethylpyrazole-3-carbonyl)-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide
CID 171144326
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952364
(2-ethylpyrazol-3-yl)-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 91924630
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 95791836
N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144417
1-(2-ethylpyrazol-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 79045435
[4-[2-(4-methyltriazol-1-yl)ethylamino]-2-pyridinyl]-morpholin-4-ylmethanone
CID 56888206
4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide
CID 42363016
(2-ethylpyrazol-3-yl)-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91907679
8-(cyclopropanecarbonyl)-2-(2-ethylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70775041

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The IUPAC name of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone (CID 171144365) is [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone is CCn1nccc1C(=O)N1CC(F)(F)CC1Cn1cc(C(=O)N2CCOCC2)nn1.
What is the InChIKey of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The InChIKey is VNOLVOUEIXXADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N7O3/c1-2-27-15(3-4-21-27)17(29)26-12-18(19,20)9-13(26)10-25-11-14(22-23-25)16(28)24-5-7-30-8-6-24/h3-4,11,13H,2,5-10,12H2,1H3.
What are the key properties of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 423.42 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 171144365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).