1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

C22H21F2N5O — CID 70887001

IUPAC1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C22H21F2N5O/c23-15-7-9-17(18(24)13-15)19-4-1-5-20(28-19)29-22(30)26-12-10-16-8-6-14-3-2-11-25-21(14)27-16/h1,4-9,13H,2-3,10-12H2,(H,25,27)(H2,26,28,29,30)
InChIKeyNRQQWZNOBSKSSF-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.14
Rot. Bonds5

About 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 70887001) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
PubChem CID70887001
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C22H21F2N5O/c23-15-7-9-17(18(24)13-15)19-4-1-5-20(28-19)29-22(30)26-12-10-16-8-6-14-3-2-11-25-21(14)27-16/h1,4-9,13H,2-3,10-12H2,(H,25,27)(H2,26,28,29,30)
InChIKeyNRQQWZNOBSKSSF-UHFFFAOYSA-N
XLogP4.14
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The IUPAC name of 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 70887001) is 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is O=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The InChIKey is NRQQWZNOBSKSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c23-15-7-9-17(18(24)13-15)19-4-1-5-20(28-19)29-22(30)26-12-10-16-8-6-14-3-2-11-25-21(14)27-16/h1,4-9,13H,2-3,10-12H2,(H,25,27)(H2,26,28,29,30).
What are the key properties of 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea has a molecular weight of 409.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-difluorophenyl)-2-pyridinyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 70887001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).