N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide

C31H34FN5O4 — CID 171645496

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
SMILESCc1c(Oc2ccnc3ccc(C(=O)N4CCC(O)CC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C31H34FN5O4/c1-19-26(8-6-20(29(19)32)16-28(39)35-22-17-34-37(18-22)31(2,3)4)41-27-9-12-33-25-7-5-21(15-24(25)27)30(40)36-13-10-23(38)11-14-36/h5-9,12,15,17-18,23,38H,10-11,13-14,16H2,1-4H3,(H,35,39)
InChIKeyYTXCMYUULKDWJY-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.20
Rot. Bonds6

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide (PubChem CID 171645496) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
PubChem CID171645496
Molecular FormulaC31H34FN5O4
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
SMILESCc1c(Oc2ccnc3ccc(C(=O)N4CCC(O)CC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C31H34FN5O4/c1-19-26(8-6-20(29(19)32)16-28(39)35-22-17-34-37(18-22)31(2,3)4)41-27-9-12-33-25-7-5-21(15-24(25)27)30(40)36-13-10-23(38)11-14-36/h5-9,12,15,17-18,23,38H,10-11,13-14,16H2,1-4H3,(H,35,39)
InChIKeyYTXCMYUULKDWJY-UHFFFAOYSA-N
XLogP5.20
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(3-fluoroazetidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 171646170
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
CID 174373726
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-ethylquinoline-6-carboxamide
CID 171645503
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-(oxetan-3-yl)quinoline-6-carboxamide
CID 171646063
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645964
2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032350
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-(6-piperidin-4-yloxyquinazolin-4-yl)oxyphenyl]acetamide
CID 171646041
N-(1-tert-butylpyrazol-4-yl)-2-[4-(6-cyclobutyloxyquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 171645441
N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
CID 171646247
N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 171646024
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645903
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032343

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide (CID 171645496) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide is Cc1c(Oc2ccnc3ccc(C(=O)N4CCC(O)CC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide?
The InChIKey is YTXCMYUULKDWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-19-26(8-6-20(29(19)32)16-28(39)35-22-17-34-37(18-22)31(2,3)4)41-27-9-12-33-25-7-5-21(15-24(25)27)30(40)36-13-10-23(38)11-14-36/h5-9,12,15,17-18,23,38H,10-11,13-14,16H2,1-4H3,(H,35,39).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide has a molecular weight of 559.64 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide is sourced from PubChem (CID 171645496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).