[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone

C23H25FN4OS — CID 167815112

IUPAC[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
SMILESCn1cc(C2CN(C(=O)c3cccnc3SCc3ccc(F)cc3)CC2(C)C)cn1
InChIInChI=1S/C23H25FN4OS/c1-23(2)15-28(13-20(23)17-11-26-27(3)12-17)22(29)19-5-4-10-25-21(19)30-14-16-6-8-18(24)9-7-16/h4-12,20H,13-15H2,1-3H3
InChIKeyFAYMWSZTMCBWRF-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.51
Rot. Bonds5

About [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone

[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone (PubChem CID 167815112) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
PubChem CID167815112
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
SMILESCn1cc(C2CN(C(=O)c3cccnc3SCc3ccc(F)cc3)CC2(C)C)cn1
InChIInChI=1S/C23H25FN4OS/c1-23(2)15-28(13-20(23)17-11-26-27(3)12-17)22(29)19-5-4-10-25-21(19)30-14-16-6-8-18(24)9-7-16/h4-12,20H,13-15H2,1-3H3
InChIKeyFAYMWSZTMCBWRF-UHFFFAOYSA-N
XLogP4.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone?
The IUPAC name of [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone (CID 167815112) is [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone.
What is the SMILES notation for [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone?
The canonical SMILES for [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone is Cn1cc(C2CN(C(=O)c3cccnc3SCc3ccc(F)cc3)CC2(C)C)cn1.
What is the InChIKey of [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone?
The InChIKey is FAYMWSZTMCBWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-23(2)15-28(13-20(23)17-11-26-27(3)12-17)22(29)19-5-4-10-25-21(19)30-14-16-6-8-18(24)9-7-16/h4-12,20H,13-15H2,1-3H3.
What are the key properties of [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone?
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone has a molecular weight of 424.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone is sourced from PubChem (CID 167815112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).