tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate

C22H26FN5O2 — CID 140869511

IUPACtert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate
SMILESCc1cc(CNc2cc(-c3ccc(F)cc3)cnc2NC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C22H26FN5O2/c1-14-10-18(27-28(14)5)13-24-19-11-16(15-6-8-17(23)9-7-15)12-25-20(19)26-21(29)30-22(2,3)4/h6-12,24H,13H2,1-5H3,(H,25,26,29)
InChIKeyCUANLBPTFNMGQX-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate

tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate (PubChem CID 140869511) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate
PubChem CID140869511
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Nametert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate
SMILESCc1cc(CNc2cc(-c3ccc(F)cc3)cnc2NC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C22H26FN5O2/c1-14-10-18(27-28(14)5)13-24-19-11-16(15-6-8-17(23)9-7-15)12-25-20(19)26-21(29)30-22(2,3)4/h6-12,24H,13H2,1-5H3,(H,25,26,29)
InChIKeyCUANLBPTFNMGQX-UHFFFAOYSA-N
XLogP4.89
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate (CID 140869511) is tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate is Cc1cc(CNc2cc(-c3ccc(F)cc3)cnc2NC(=O)OC(C)(C)C)nn1C.
What is the InChIKey of tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate?
The InChIKey is CUANLBPTFNMGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14-10-18(27-28(14)5)13-24-19-11-16(15-6-8-17(23)9-7-15)12-25-20(19)26-21(29)30-22(2,3)4/h6-12,24H,13H2,1-5H3,(H,25,26,29).
What are the key properties of tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate?
tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate has a molecular weight of 411.48 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 140869511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).