4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide

C31H30FN7O2 — CID 167087165

IUPAC4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChIInChI=1S/C31H30FN7O2/c1-31(2,3)27-18-28(39(38-27)22-8-10-24-21(17-22)6-5-12-34-24)37-30(41)36-25-9-7-19(15-23(25)32)14-20-11-13-35-26(16-20)29(40)33-4/h5-13,15-18H,14H2,1-4H3,(H,33,40)(H2,36,37,41)
InChIKeyCSLXZGGPDOMYCL-UHFFFAOYSA-N
MW551.63 g/mol
LogP5.85
Rot. Bonds6

About 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide

4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 167087165) has the molecular formula C31H30FN7O2 and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID167087165
Molecular FormulaC31H30FN7O2
Molecular Weight551.63 g/mol
Exact Mass551.24
IUPAC Name4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChIInChI=1S/C31H30FN7O2/c1-31(2,3)27-18-28(39(38-27)22-8-10-24-21(17-22)6-5-12-34-24)37-30(41)36-25-9-7-19(15-23(25)32)14-20-11-13-35-26(16-20)29(40)33-4/h5-13,15-18H,14H2,1-4H3,(H,33,40)(H2,36,37,41)
InChIKeyCSLXZGGPDOMYCL-UHFFFAOYSA-N
XLogP5.85
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylbenzamide
CID 171137737
4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
CID 67251695
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
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
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
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
[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
methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
CID 150424991
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 58385486
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 25066672
6-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 91515893

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide (CID 167087165) is 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1.
What is the InChIKey of 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CSLXZGGPDOMYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2/c1-31(2,3)27-18-28(39(38-27)22-8-10-24-21(17-22)6-5-12-34-24)37-30(41)36-25-9-7-19(15-23(25)32)14-20-11-13-35-26(16-20)29(40)33-4/h5-13,15-18H,14H2,1-4H3,(H,33,40)(H2,36,37,41).
What are the key properties of 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide?
4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 551.63 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 167087165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).