benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate

C22H25F2N5O2 — CID 166688492

IUPACbenzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1(C(F)F)CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H25F2N5O2/c1-2-29(21(30)31-13-16-7-4-3-5-8-16)22(20(23)24)10-6-12-28(14-22)19-17-9-11-25-18(17)26-15-27-19/h3-5,7-9,11,15,20H,2,6,10,12-14H2,1H3,(H,25,26,27)
InChIKeyLXHKCVAIPKNJAU-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.22
Rot. Bonds6

About benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate

benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate (PubChem CID 166688492) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate
PubChem CID166688492
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Namebenzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1(C(F)F)CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H25F2N5O2/c1-2-29(21(30)31-13-16-7-4-3-5-8-16)22(20(23)24)10-6-12-28(14-22)19-17-9-11-25-18(17)26-15-27-19/h3-5,7-9,11,15,20H,2,6,10,12-14H2,1H3,(H,25,26,27)
InChIKeyLXHKCVAIPKNJAU-UHFFFAOYSA-N
XLogP4.22
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate (CID 166688492) is benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)C1(C(F)F)CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate?
The InChIKey is LXHKCVAIPKNJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-2-29(21(30)31-13-16-7-4-3-5-8-16)22(20(23)24)10-6-12-28(14-22)19-17-9-11-25-18(17)26-15-27-19/h3-5,7-9,11,15,20H,2,6,10,12-14H2,1H3,(H,25,26,27).
What are the key properties of benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate?
benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate has a molecular weight of 429.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(difluoromethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 166688492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).