1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea

C28H26FN7O4S — CID 69297909

IUPAC1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea
SMILESCC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C28H26FN7O4S/c1-17(2)25-16-27(36(34-25)19-6-8-23-18(13-19)5-4-11-30-23)33-28(37)32-24-9-7-20(14-22(24)29)40-21-10-12-31-26(15-21)35-41(3,38)39/h4-17H,1-3H3,(H,31,35)(H2,32,33,37)
InChIKeyQFEDRHWBQXXCTE-UHFFFAOYSA-N
MW575.63 g/mol
LogP5.89
Rot. Bonds8

About 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea

1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea (PubChem CID 69297909) has the molecular formula C28H26FN7O4S and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea
PubChem CID69297909
Molecular FormulaC28H26FN7O4S
Molecular Weight575.63 g/mol
Exact Mass575.18
IUPAC Name1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea
SMILESCC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C28H26FN7O4S/c1-17(2)25-16-27(36(34-25)19-6-8-23-18(13-19)5-4-11-30-23)33-28(37)32-24-9-7-20(14-22(24)29)40-21-10-12-31-26(15-21)35-41(3,38)39/h4-17H,1-3H3,(H,31,35)(H2,32,33,37)
InChIKeyQFEDRHWBQXXCTE-UHFFFAOYSA-N
XLogP5.89
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
CID 67251695
N-methyl-4-[4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 69296990
[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate
CID 87325920
1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea
CID 16730957
3-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylbenzamide
CID 171137737
4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 69297638
1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69298023
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
N-[4-[4-[[1-(3H-benzimidazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide
CID 69295363
N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide
CID 69295501
4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
CID 167087165

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea (CID 69297909) is 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea is CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)n(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea?
The InChIKey is QFEDRHWBQXXCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O4S/c1-17(2)25-16-27(36(34-25)19-6-8-23-18(13-19)5-4-11-30-23)33-28(37)32-24-9-7-20(14-22(24)29)40-21-10-12-31-26(15-21)35-41(3,38)39/h4-17H,1-3H3,(H,31,35)(H2,32,33,37).
What are the key properties of 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea?
1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea has a molecular weight of 575.63 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea is sourced from PubChem (CID 69297909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).