oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C19H20F2N6O3 — CID 138570497

IUPACoxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cnn(C(F)F)c4)cc23)CC1
InChIInChI=1S/C19H20F2N6O3/c20-18(21)27-9-12(8-23-27)15-7-14-16(1-2-22-17(14)24-15)25-3-5-26(6-4-25)19(28)30-13-10-29-11-13/h1-2,7-9,13,18H,3-6,10-11H2,(H,22,24)
InChIKeyBWMJTRCRYWXEEW-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.48
Rot. Bonds4

About oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138570497) has the molecular formula C19H20F2N6O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID138570497
Molecular FormulaC19H20F2N6O3
Molecular Weight418.40 g/mol
Exact Mass418.16
IUPAC Nameoxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cnn(C(F)F)c4)cc23)CC1
InChIInChI=1S/C19H20F2N6O3/c20-18(21)27-9-12(8-23-27)15-7-14-16(1-2-22-17(14)24-15)25-3-5-26(6-4-25)19(28)30-13-10-29-11-13/h1-2,7-9,13,18H,3-6,10-11H2,(H,22,24)
InChIKeyBWMJTRCRYWXEEW-UHFFFAOYSA-N
XLogP2.48
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

oxetan-3-yl 4-[2-(4,5-dimethyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570213
oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 155221723
oxetan-3-yl 4-[2-(5-cyclopropyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570484
oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
CID 159002850
oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570259
oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138569999
methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202
oxetan-3-yl 4-[2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 142563304
oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 142563309
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570026
cyclohexyl-[4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone;formonitrile
CID 142563199
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138570497) is oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is O=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cnn(C(F)F)c4)cc23)CC1.
What is the InChIKey of oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is BWMJTRCRYWXEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O3/c20-18(21)27-9-12(8-23-27)15-7-14-16(1-2-22-17(14)24-15)25-3-5-26(6-4-25)19(28)30-13-10-29-11-13/h1-2,7-9,13,18H,3-6,10-11H2,(H,22,24).
What are the key properties of oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 418.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138570497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).