tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate

C24H25F3N4O2 — CID 169043332

IUPACtert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(F)cc3)cc(-c3ccn(C(F)F)n3)n2)C1
InChIInChI=1S/C24H25F3N4O2/c1-24(2,3)33-23(32)30-10-8-16(14-30)20-12-17(15-4-6-18(25)7-5-15)13-21(28-20)19-9-11-31(29-19)22(26)27/h4-7,9,11-13,16,22H,8,10,14H2,1-3H3
InChIKeyQTYPTIJXWGNFGO-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.87
Rot. Bonds4

About tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 169043332) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID169043332
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Nametert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(F)cc3)cc(-c3ccn(C(F)F)n3)n2)C1
InChIInChI=1S/C24H25F3N4O2/c1-24(2,3)33-23(32)30-10-8-16(14-30)20-12-17(15-4-6-18(25)7-5-15)13-21(28-20)19-9-11-31(29-19)22(26)27/h4-7,9,11-13,16,22H,8,10,14H2,1-3H3
InChIKeyQTYPTIJXWGNFGO-UHFFFAOYSA-N
XLogP5.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751833
tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 168964989
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 86664785
tert-butyl 4-[4-fluoro-2-(5-fluoro-2-pyridinyl)-1H-imidazol-5-yl]-3-methylpiperidine-1-carboxylate
CID 176706598
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate (CID 169043332) is tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(F)cc3)cc(-c3ccn(C(F)F)n3)n2)C1.
What is the InChIKey of tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is QTYPTIJXWGNFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-24(2,3)33-23(32)30-10-8-16(14-30)20-12-17(15-4-6-18(25)7-5-15)13-21(28-20)19-9-11-31(29-19)22(26)27/h4-7,9,11-13,16,22H,8,10,14H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169043332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).