ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate

C21H21F2N5O3 — CID 156810922

IUPACethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C21H21F2N5O3/c1-2-31-20(30)26-16-10-17(13-24-12-16)28-6-3-14-9-15(11-25-18(14)28)19(29)27-7-4-21(22,23)5-8-27/h3,6,9-13H,2,4-5,7-8H2,1H3,(H,26,30)
InChIKeyCSCSVZVYRJDGAL-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.86
Rot. Bonds4

About ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate

ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate (PubChem CID 156810922) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate
PubChem CID156810922
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Nameethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C21H21F2N5O3/c1-2-31-20(30)26-16-10-17(13-24-12-16)28-6-3-14-9-15(11-25-18(14)28)19(29)27-7-4-21(22,23)5-8-27/h3,6,9-13H,2,4-5,7-8H2,1H3,(H,26,30)
InChIKeyCSCSVZVYRJDGAL-UHFFFAOYSA-N
XLogP3.86
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate (CID 156810922) is ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate is CCOC(=O)Nc1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.
What is the InChIKey of ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate?
The InChIKey is CSCSVZVYRJDGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-2-31-20(30)26-16-10-17(13-24-12-16)28-6-3-14-9-15(11-25-18(14)28)19(29)27-7-4-21(22,23)5-8-27/h3,6,9-13H,2,4-5,7-8H2,1H3,(H,26,30).
What are the key properties of ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate?
ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate has a molecular weight of 429.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 156810922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).