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

C30H30F3N5O — CID 140836941

IUPAC3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cc(F)cc(F)c4NC(=O)N(C)C)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C30H30F3N5O/c1-17-10-19(12-20(31)11-17)25-16-35-27-5-4-18(13-24(27)29(25)38-8-6-22(34)7-9-38)23-14-21(32)15-26(33)28(23)36-30(39)37(2)3/h4-5,10-16,22H,6-9,34H2,1-3H3,(H,36,39)
InChIKeyFABYYJRXXQHPQK-UHFFFAOYSA-N
MW533.60 g/mol
LogP6.32
Rot. Bonds4

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

3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea (PubChem CID 140836941) has the molecular formula C30H30F3N5O and a molecular weight of 533.60 g/mol. Its IUPAC name is 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea
PubChem CID140836941
Molecular FormulaC30H30F3N5O
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cc(F)cc(F)c4NC(=O)N(C)C)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C30H30F3N5O/c1-17-10-19(12-20(31)11-17)25-16-35-27-5-4-18(13-24(27)29(25)38-8-6-22(34)7-9-38)23-14-21(32)15-26(33)28(23)36-30(39)37(2)3/h4-5,10-16,22H,6-9,34H2,1-3H3,(H,36,39)
InChIKeyFABYYJRXXQHPQK-UHFFFAOYSA-N
XLogP6.32
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea (CID 140836941) is 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea is Cc1cc(F)cc(-c2cnc3ccc(-c4cc(F)cc(F)c4NC(=O)N(C)C)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea?
The InChIKey is FABYYJRXXQHPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O/c1-17-10-19(12-20(31)11-17)25-16-35-27-5-4-18(13-24(27)29(25)38-8-6-22(34)7-9-38)23-14-21(32)15-26(33)28(23)36-30(39)37(2)3/h4-5,10-16,22H,6-9,34H2,1-3H3,(H,36,39).
What are the key properties of 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea?
3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea has a molecular weight of 533.60 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea is sourced from PubChem (CID 140836941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).