tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate

C20H22F3N5O3 — CID 155717070

IUPACtert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(NC(=O)c3cnn(-c4ccc(C(F)(F)F)nc4)c3)(C1)C2
InChIInChI=1S/C20H22F3N5O3/c1-17(2,3)31-16(30)27-19-9-18(10-19,11-19)26-15(29)12-6-25-28(8-12)13-4-5-14(24-7-13)20(21,22)23/h4-8H,9-11H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyUQTSRAXDLJXJFL-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 155717070) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID155717070
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Nametert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(NC(=O)c3cnn(-c4ccc(C(F)(F)F)nc4)c3)(C1)C2
InChIInChI=1S/C20H22F3N5O3/c1-17(2,3)31-16(30)27-19-9-18(10-19,11-19)26-15(29)12-6-25-28(8-12)13-4-5-14(24-7-13)20(21,22)23/h4-8H,9-11H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyUQTSRAXDLJXJFL-UHFFFAOYSA-N
XLogP3.22
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(4-hydroxypyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 163279788
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
tert-butyl N-[3-[4-[2-(trifluoromethoxy)ethylamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 163279421
tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 129409449
tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 86716241
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate
CID 134330597
(2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254587
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876
tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 163279737
N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699526
N-(4-methylpiperidin-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 114696387
N-(1-adamantyl)-1-phenylpyrazole-4-carboxamide
CID 27650301

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 155717070) is tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(NC(=O)c3cnn(-c4ccc(C(F)(F)F)nc4)c3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is UQTSRAXDLJXJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-17(2,3)31-16(30)27-19-9-18(10-19,11-19)26-15(29)12-6-25-28(8-12)13-4-5-14(24-7-13)20(21,22)23/h4-8H,9-11H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 437.42 g/mol, XLogP of 3.22, 4 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-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 155717070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).