[3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone

C25H22FN5O2S — CID 146107895

IUPAC[3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCC(Oc2ccc(C3CC3)cn2)C1
InChIInChI=1S/C25H22FN5O2S/c26-18-6-8-19(9-7-18)31-24(21-2-1-13-34-21)28-23(29-31)25(32)30-12-11-20(15-30)33-22-10-5-17(14-27-22)16-3-4-16/h1-2,5-10,13-14,16,20H,3-4,11-12,15H2
InChIKeyYRSXNTPMUPDCPX-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.70
Rot. Bonds6

About [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone

[3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone (PubChem CID 146107895) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone
PubChem CID146107895
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC Name[3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCC(Oc2ccc(C3CC3)cn2)C1
InChIInChI=1S/C25H22FN5O2S/c26-18-6-8-19(9-7-18)31-24(21-2-1-13-34-21)28-23(29-31)25(32)30-12-11-20(15-30)33-22-10-5-17(14-27-22)16-3-4-16/h1-2,5-10,13-14,16,20H,3-4,11-12,15H2
InChIKeyYRSXNTPMUPDCPX-UHFFFAOYSA-N
XLogP4.70
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 120656744
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
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CID 30543751
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[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33179880
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CID 112826583
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31124118
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951

Frequently Asked Questions

What is the IUPAC name of [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone (CID 146107895) is [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone is O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCC(Oc2ccc(C3CC3)cn2)C1.
What is the InChIKey of [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone?
The InChIKey is YRSXNTPMUPDCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c26-18-6-8-19(9-7-18)31-24(21-2-1-13-34-21)28-23(29-31)25(32)30-12-11-20(15-30)33-22-10-5-17(14-27-22)16-3-4-16/h1-2,5-10,13-14,16,20H,3-4,11-12,15H2.
What are the key properties of [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone?
[3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone has a molecular weight of 475.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-cyclopropyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 146107895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).