tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

C37H41F2N7O5 — CID 118537487

IUPACtert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C37H41F2N7O5/c1-36(2,3)51-35(47)46-10-9-32(37(38,39)21-46)50-30-8-6-24(15-25(30)18-40)33-27-17-28(43-34(27)42-22-41-33)23-5-7-29(31(16-23)48-4)45-13-11-44(12-14-45)26-19-49-20-26/h5-8,15-17,22,26,32H,9-14,19-21H2,1-4H3,(H,41,42,43)
InChIKeyAQLKBMIMVXLTJS-UHFFFAOYSA-N
MW701.78 g/mol
LogP5.72
Rot. Bonds7

About tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 118537487) has the molecular formula C37H41F2N7O5 and a molecular weight of 701.78 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
PubChem CID118537487
Molecular FormulaC37H41F2N7O5
Molecular Weight701.78 g/mol
Exact Mass701.31
IUPAC Nametert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C37H41F2N7O5/c1-36(2,3)51-35(47)46-10-9-32(37(38,39)21-46)50-30-8-6-24(15-25(30)18-40)33-27-17-28(43-34(27)42-22-41-33)23-5-7-29(31(16-23)48-4)45-13-11-44(12-14-45)26-19-49-20-26/h5-8,15-17,22,26,32H,9-14,19-21H2,1-4H3,(H,41,42,43)
InChIKeyAQLKBMIMVXLTJS-UHFFFAOYSA-N
XLogP5.72
TPSA129.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 118537487) is tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is COc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is AQLKBMIMVXLTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N7O5/c1-36(2,3)51-35(47)46-10-9-32(37(38,39)21-46)50-30-8-6-24(15-25(30)18-40)33-27-17-28(43-34(27)42-22-41-33)23-5-7-29(31(16-23)48-4)45-13-11-44(12-14-45)26-19-49-20-26/h5-8,15-17,22,26,32H,9-14,19-21H2,1-4H3,(H,41,42,43).
What are the key properties of tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 701.78 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 118537487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).