4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride

C29H27ClFN7O3 — CID 67251695

IUPAC4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1.Cl
InChIInChI=1S/C29H26FN7O3.ClH/c1-17(2)25-16-27(37(36-25)19-6-8-23-18(13-19)5-4-11-32-23)35-29(39)34-24-9-7-20(14-22(24)30)40-21-10-12-33-26(15-21)28(38)31-3;/h4-17H,1-3H3,(H,31,38)(H2,34,35,39);1H
InChIKeyXJHHBVWKUYWFBK-UHFFFAOYSA-N
MW576.03 g/mol
LogP6.30
Rot. Bonds7

About 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride

4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride (PubChem CID 67251695) has the molecular formula C29H27ClFN7O3 and a molecular weight of 576.03 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
PubChem CID67251695
Molecular FormulaC29H27ClFN7O3
Molecular Weight576.03 g/mol
Exact Mass575.18
IUPAC Name4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1.Cl
InChIInChI=1S/C29H26FN7O3.ClH/c1-17(2)25-16-27(37(36-25)19-6-8-23-18(13-19)5-4-11-32-23)35-29(39)34-24-9-7-20(14-22(24)30)40-21-10-12-33-26(15-21)28(38)31-3;/h4-17H,1-3H3,(H,31,38)(H2,34,35,39);1H
InChIKeyXJHHBVWKUYWFBK-UHFFFAOYSA-N
XLogP6.30
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.03
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-4-[4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 69296990
1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea
CID 69297909
4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 69297638
3-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylbenzamide
CID 171137737
4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
CID 167087165
4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69295346
1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea
CID 16730957
4-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385310
4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385379
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
4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane
CID 159046911
[3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane
CID 143712332

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride?
The IUPAC name of 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride (CID 67251695) is 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1.Cl.
What is the InChIKey of 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride?
The InChIKey is XJHHBVWKUYWFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3.ClH/c1-17(2)25-16-27(37(36-25)19-6-8-23-18(13-19)5-4-11-32-23)35-29(39)34-24-9-7-20(14-22(24)30)40-21-10-12-33-26(15-21)28(38)31-3;/h4-17H,1-3H3,(H,31,38)(H2,34,35,39);1H.
What are the key properties of 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride?
4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride has a molecular weight of 576.03 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67251695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).