N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide

C28H30FN5O4 — CID 139555505

IUPACN-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)c(F)c3)c2cc1OC
InChIInChI=1S/C28H30FN5O4/c1-34-16-20(28(35)31-17-7-5-4-6-8-17)27(33-34)32-22-10-9-18(13-21(22)29)38-24-11-12-30-23-15-26(37-3)25(36-2)14-19(23)24/h9-17H,4-8H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyCHFJONZUWDHFMW-UHFFFAOYSA-N
MW519.58 g/mol
LogP5.72
Rot. Bonds8

About N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide

N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide (PubChem CID 139555505) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide
PubChem CID139555505
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC NameN-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)c(F)c3)c2cc1OC
InChIInChI=1S/C28H30FN5O4/c1-34-16-20(28(35)31-17-7-5-4-6-8-17)27(33-34)32-22-10-9-18(13-21(22)29)38-24-11-12-30-23-15-26(37-3)25(36-2)14-19(23)24/h9-17H,4-8H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyCHFJONZUWDHFMW-UHFFFAOYSA-N
XLogP5.72
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-(6,7-dimethoxyquinolin-4-yl)oxycyclododecyl]-4-ethoxy-1-methylpyrazole-3-carboxamide
CID 134396138
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide
CID 139533579
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxy-1-(1-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 134392192
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
N-cyclopropylformamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]formamide;1,1-dimethylcyclopropane
CID 178037456
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 171349012
4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 89337940
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-[5-(cyclopropylcarbamoyl)naphthalen-2-yl]oxy-7-methoxy-N-methylquinoline-6-carboxamide
CID 11316645

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide (CID 139555505) is N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)c(F)c3)c2cc1OC.
What is the InChIKey of N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide?
The InChIKey is CHFJONZUWDHFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-34-16-20(28(35)31-17-7-5-4-6-8-17)27(33-34)32-22-10-9-18(13-21(22)29)38-24-11-12-30-23-15-26(37-3)25(36-2)14-19(23)24/h9-17H,4-8H2,1-3H3,(H,31,35)(H,32,33).
What are the key properties of N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide?
N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139555505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).