1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

C27H26ClFN6O2 — CID 90157202

IUPAC1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2ccc(=O)n(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CCN(C)c2c(F)cc(Cl)cc21
InChIInChI=1S/C27H26ClFN6O2/c1-16-24(17-9-10-23(36)34(3)15-17)32-35(19-7-5-4-6-8-19)26(16)31-27(37)30-22-11-12-33(2)25-20(22)13-18(28)14-21(25)29/h4-10,13-15,22H,11-12H2,1-3H3,(H2,30,31,37)
InChIKeyUMHIRGUNQRUNTB-UHFFFAOYSA-N
MW521.00 g/mol
LogP5.04
Rot. Bonds4

About 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90157202) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
PubChem CID90157202
Molecular FormulaC27H26ClFN6O2
Molecular Weight521.00 g/mol
Exact Mass520.18
IUPAC Name1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2ccc(=O)n(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CCN(C)c2c(F)cc(Cl)cc21
InChIInChI=1S/C27H26ClFN6O2/c1-16-24(17-9-10-23(36)34(3)15-17)32-35(19-7-5-4-6-8-19)26(16)31-27(37)30-22-11-12-33(2)25-20(22)13-18(28)14-21(25)29/h4-10,13-15,22H,11-12H2,1-3H3,(H2,30,31,37)
InChIKeyUMHIRGUNQRUNTB-UHFFFAOYSA-N
XLogP5.04
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.00
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-(3-chloro-2-methylphenyl)-7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one
CID 16026275
US10323022, Example 304
CID 71040998
US10851080, Example 22
CID 76285138
US10851080, Example 23
CID 76285139
US10851080, Example 24
CID 76285140
US10351575, Example 43
CID 90169218
US10351575, Example 26
CID 90169271
US9896435, Example 22
CID 122578416
US9896435, Example 23
CID 122578417
US9896435, Example 24
CID 122578418
US10851080, Example 25
CID 76285141
US10351575, Example 42
CID 90156633

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 90157202) is 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2ccc(=O)n(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CCN(C)c2c(F)cc(Cl)cc21.
What is the InChIKey of 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is UMHIRGUNQRUNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-16-24(17-9-10-23(36)34(3)15-17)32-35(19-7-5-4-6-8-19)26(16)31-27(37)30-22-11-12-33(2)25-20(22)13-18(28)14-21(25)29/h4-10,13-15,22H,11-12H2,1-3H3,(H2,30,31,37).
What are the key properties of 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 521.00 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90157202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).