[1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate

C18H18F3N5O2 — CID 130362042

IUPAC[1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1CCCN(c2nccc3cnc4[nH]ccc4c23)C1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)10-25-17(27)28-12-2-1-7-26(9-12)16-14-11(3-5-23-16)8-24-15-13(14)4-6-22-15/h3-6,8,12H,1-2,7,9-10H2,(H,22,24)(H,25,27)
InChIKeyXTXRLIINOSCPIQ-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.37
Rot. Bonds3

About [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate

[1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 130362042) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID130362042
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name[1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1CCCN(c2nccc3cnc4[nH]ccc4c23)C1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)10-25-17(27)28-12-2-1-7-26(9-12)16-14-11(3-5-23-16)8-24-15-13(14)4-6-22-15/h3-6,8,12H,1-2,7,9-10H2,(H,22,24)(H,25,27)
InChIKeyXTXRLIINOSCPIQ-UHFFFAOYSA-N
XLogP3.37
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 130362042) is [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC1CCCN(c2nccc3cnc4[nH]ccc4c23)C1.
What is the InChIKey of [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is XTXRLIINOSCPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)10-25-17(27)28-12-2-1-7-26(9-12)16-14-11(3-5-23-16)8-24-15-13(14)4-6-22-15/h3-6,8,12H,1-2,7,9-10H2,(H,22,24)(H,25,27).
What are the key properties of [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate?
[1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 393.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 130362042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).