4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide

C37H42FN7O5 — CID 171344181

IUPAC4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
SMILESCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1
InChIInChI=1S/C37H42FN7O5/c1-44-21-28(36(47)42-37-18-22-12-23(19-37)14-24(13-22)20-37)35(43-44)41-25-2-3-32(29(38)15-25)50-31-4-5-40-30-17-33(27(34(39)46)16-26(30)31)49-11-8-45-6-9-48-10-7-45/h2-5,15-17,21-24H,6-14,18-20H2,1H3,(H2,39,46)(H,41,43)(H,42,47)
InChIKeyHMSHLVPRXHVLCN-UHFFFAOYSA-N
MW683.79 g/mol
LogP5.15
Rot. Bonds11

About 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide

4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide (PubChem CID 171344181) has the molecular formula C37H42FN7O5 and a molecular weight of 683.79 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
PubChem CID171344181
Molecular FormulaC37H42FN7O5
Molecular Weight683.79 g/mol
Exact Mass683.32
IUPAC Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
SMILESCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1
InChIInChI=1S/C37H42FN7O5/c1-44-21-28(36(47)42-37-18-22-12-23(19-37)14-24(13-22)20-37)35(43-44)41-25-2-3-32(29(38)15-25)50-31-4-5-40-30-17-33(27(34(39)46)16-26(30)31)49-11-8-45-6-9-48-10-7-45/h2-5,15-17,21-24H,6-14,18-20H2,1H3,(H2,39,46)(H,41,43)(H,42,47)
InChIKeyHMSHLVPRXHVLCN-UHFFFAOYSA-N
XLogP5.15
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.79
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
CID 56846738
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
CID 22936652
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
CID 56846737
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide
CID 139533579
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935
N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide
CID 67074506
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
CID 58249580
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812
N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 56644082
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
4-[3-chloro-4-[(cyclopropylcarbamoylamino)methyl]phenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
CID 16734304
(1R)-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 175762678

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide (CID 171344181) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide is Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1.
What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide?
The InChIKey is HMSHLVPRXHVLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN7O5/c1-44-21-28(36(47)42-37-18-22-12-23(19-37)14-24(13-22)20-37)35(43-44)41-25-2-3-32(29(38)15-25)50-31-4-5-40-30-17-33(27(34(39)46)16-26(30)31)49-11-8-45-6-9-48-10-7-45/h2-5,15-17,21-24H,6-14,18-20H2,1H3,(H2,39,46)(H,41,43)(H,42,47).
What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide?
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide has a molecular weight of 683.79 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 171344181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).