tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate

C23H28BrFN4O3 — CID 167973245

IUPACtert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCn2ncc(C(=O)N3CCC3c3ccc(Br)cc3F)c2C1
InChIInChI=1S/C23H28BrFN4O3/c1-23(2,3)32-22(31)26-12-14-6-9-29-20(10-14)17(13-27-29)21(30)28-8-7-19(28)16-5-4-15(24)11-18(16)25/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,26,31)
InChIKeyCVDSIJBXIRRPAS-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate

tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate (PubChem CID 167973245) has the molecular formula C23H28BrFN4O3 and a molecular weight of 507.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
PubChem CID167973245
Molecular FormulaC23H28BrFN4O3
Molecular Weight507.40 g/mol
Exact Mass506.13
IUPAC Nametert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCn2ncc(C(=O)N3CCC3c3ccc(Br)cc3F)c2C1
InChIInChI=1S/C23H28BrFN4O3/c1-23(2,3)32-22(31)26-12-14-6-9-29-20(10-14)17(13-27-29)21(30)28-8-7-19(28)16-5-4-15(24)11-18(16)25/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,26,31)
InChIKeyCVDSIJBXIRRPAS-UHFFFAOYSA-N
XLogP4.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
CID 167808741
tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
CID 167811862
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
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tert-butyl N-[[3-(2-indazol-1-ylethylcarbamoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
CID 167968604
5-(acetamidomethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 112756606
tert-butyl N-[(2S)-2-(4-bromo-2-fluorophenyl)-5-oxopyrrolidin-1-yl]carbamate
CID 135123132
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
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4-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 51093597
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
5-(acetamidomethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 128973814
5-(acetamidomethyl)-N-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 167855760
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate (CID 167973245) is tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCn2ncc(C(=O)N3CCC3c3ccc(Br)cc3F)c2C1.
What is the InChIKey of tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The InChIKey is CVDSIJBXIRRPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN4O3/c1-23(2,3)32-22(31)26-12-14-6-9-29-20(10-14)17(13-27-29)21(30)28-8-7-19(28)16-5-4-15(24)11-18(16)25/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate has a molecular weight of 507.40 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate is sourced from PubChem (CID 167973245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).