tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate

C26H32FN5O2 — CID 175580631

IUPACtert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nccc2c1c(N1CCC1)cn2-c1cccc(F)c1
InChIInChI=1S/C26H32FN5O2/c1-18-16-30(25(33)34-26(2,3)4)13-14-31(18)24-23-21(9-10-28-24)32(17-22(23)29-11-6-12-29)20-8-5-7-19(27)15-20/h5,7-10,15,17-18H,6,11-14,16H2,1-4H3
InChIKeyWDXLTTORZCXQIY-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175580631) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID175580631
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Nametert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nccc2c1c(N1CCC1)cn2-c1cccc(F)c1
InChIInChI=1S/C26H32FN5O2/c1-18-16-30(25(33)34-26(2,3)4)13-14-31(18)24-23-21(9-10-28-24)32(17-22(23)29-11-6-12-29)20-8-5-7-19(27)15-20/h5,7-10,15,17-18H,6,11-14,16H2,1-4H3
InChIKeyWDXLTTORZCXQIY-UHFFFAOYSA-N
XLogP4.82
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125616
tert-butyl (3S)-4-[7-(3-fluorophenyl)-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125543
tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125752
tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580393
tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 177125758
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3S)-4-[5-cyclopropyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125505
tert-butyl (3S)-4-[7-(3-chlorophenyl)-5-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125529
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580274

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175580631) is tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nccc2c1c(N1CCC1)cn2-c1cccc(F)c1.
What is the InChIKey of tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WDXLTTORZCXQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-18-16-30(25(33)34-26(2,3)4)13-14-31(18)24-23-21(9-10-28-24)32(17-22(23)29-11-6-12-29)20-8-5-7-19(27)15-20/h5,7-10,15,17-18H,6,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175580631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).