1-(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

C27H27FN6O2 — CID 90169218

IUPAC1-(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)cccc21
InChIInChI=1S/C27H27FN6O2/c1-17-24(18-12-13-23(35)33(3)16-18)31-34(19-8-5-4-6-9-19)26(17)30-27(36)29-22-14-15-32(2)25-20(22)10-7-11-21(25)28/h4-13,16,22H,14-15H2,1-3H3,(H2,29,30,36)
InChIKeyUSMJUVKRVVQNMG-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.39
Rot. Bonds4

About 1-(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-(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 90169218) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-(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-(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 CID90169218
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name1-(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)cccc21
InChIInChI=1S/C27H27FN6O2/c1-17-24(18-12-13-23(35)33(3)16-18)31-34(19-8-5-4-6-9-19)26(17)30-27(36)29-22-14-15-32(2)25-20(22)10-7-11-21(25)28/h4-13,16,22H,14-15H2,1-3H3,(H2,29,30,36)
InChIKeyUSMJUVKRVVQNMG-UHFFFAOYSA-N
XLogP4.39
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(4-Fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226812
5-(Benzylamino-methyl)-1-phenyl-3-p-tolyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135418010
6-[3-(4-Fluorophenyl)-1-methyl-5-(methylamino)pyrazol-4-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 69575038
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CID 5967813
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(2-phenylethyl)urea
CID 10948445
2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
CID 16026399
7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-one
CID 16026405
1-(4-Acetamido-3-methyl-1-phenyl-1H-pyrazol-5-YL)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 16030677
N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(2-oxopyridin-1(2H)-yl)acetamide
CID 49862494
3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417939
5-[(4-Ethyl-phenylamino)-methyl]-3-methyl-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135417990
5-[(cyclohexylamino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418043

Frequently Asked Questions

What is the IUPAC name of 1-(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-(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 90169218) is 1-(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-(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-(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)cccc21.
What is the InChIKey of 1-(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 USMJUVKRVVQNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-17-24(18-12-13-23(35)33(3)16-18)31-34(19-8-5-4-6-9-19)26(17)30-27(36)29-22-14-15-32(2)25-20(22)10-7-11-21(25)28/h4-13,16,22H,14-15H2,1-3H3,(H2,29,30,36).
What are the key properties of 1-(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-(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 486.55 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(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 90169218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).