1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea

C28H25F4N5O2 — CID 134168307

IUPAC1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H25F4N5O2/c1-39-36-28(38)35-26-21(12-19(31)13-24(26)32)15-2-3-25-22(10-15)27(37-6-4-20(33)5-7-37)23(14-34-25)16-8-17(29)11-18(30)9-16/h2-3,8-14,20H,4-7,33H2,1H3,(H2,35,36,38)
InChIKeyIOLPVDHOVAVWTN-UHFFFAOYSA-N
MW539.53 g/mol
LogP5.74
Rot. Bonds5

About 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea

1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea (PubChem CID 134168307) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea
PubChem CID134168307
Molecular FormulaC28H25F4N5O2
Molecular Weight539.53 g/mol
Exact Mass539.19
IUPAC Name1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H25F4N5O2/c1-39-36-28(38)35-26-21(12-19(31)13-24(26)32)15-2-3-25-22(10-15)27(37-6-4-20(33)5-7-37)23(14-34-25)16-8-17(29)11-18(30)9-16/h2-3,8-14,20H,4-7,33H2,1H3,(H2,35,36,38)
InChIKeyIOLPVDHOVAVWTN-UHFFFAOYSA-N
XLogP5.74
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea?
The IUPAC name of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea (CID 134168307) is 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea.
What is the SMILES notation for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea?
The canonical SMILES for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea is CONC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea?
The InChIKey is IOLPVDHOVAVWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O2/c1-39-36-28(38)35-26-21(12-19(31)13-24(26)32)15-2-3-25-22(10-15)27(37-6-4-20(33)5-7-37)23(14-34-25)16-8-17(29)11-18(30)9-16/h2-3,8-14,20H,4-7,33H2,1H3,(H2,35,36,38).
What are the key properties of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea?
1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea has a molecular weight of 539.53 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea is sourced from PubChem (CID 134168307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).