4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide

C28H33F2N7O2 — CID 58057778

IUPAC4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(c3noc(CC(C)(C)C)n3)CC2)c(F)c1
InChIInChI=1S/C28H33F2N7O2/c1-28(2,3)14-23-33-27(34-39-23)36-10-8-19(9-11-36)37-15-21(30)24-22(31-16-32-25(24)37)13-17-6-7-18(12-20(17)29)26(38)35(4)5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3
InChIKeyYYCIWHFYTCDORA-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.82
Rot. Bonds6

About 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide

4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 58057778) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide
PubChem CID58057778
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(c3noc(CC(C)(C)C)n3)CC2)c(F)c1
InChIInChI=1S/C28H33F2N7O2/c1-28(2,3)14-23-33-27(34-39-23)36-10-8-19(9-11-36)37-15-21(30)24-22(31-16-32-25(24)37)13-17-6-7-18(12-20(17)29)26(38)35(4)5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3
InChIKeyYYCIWHFYTCDORA-UHFFFAOYSA-N
XLogP4.82
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
CID 58057762
3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
CID 58057719
3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
CID 58057736
3-fluoro-4-[[5-fluoro-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
CID 58057840
3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 58057802
3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
CID 58057900
5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 58057887
4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 56645171
4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 56646171
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
[4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 56645980
2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid
CID 119346450

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide (CID 58057778) is 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(c3noc(CC(C)(C)C)n3)CC2)c(F)c1.
What is the InChIKey of 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is YYCIWHFYTCDORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-28(2,3)14-23-33-27(34-39-23)36-10-8-19(9-11-36)37-15-21(30)24-22(31-16-32-25(24)37)13-17-6-7-18(12-20(17)29)26(38)35(4)5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3.
What are the key properties of 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide?
4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 537.62 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 58057778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).