N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide

C30H27F2N3O4 — CID 168943001

IUPACN-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide
SMILESNC1(COc2ccc3c(Oc4c(F)cc(NC(=O)C5=CCC=CC=C5OC5CC5)cc4F)ccnc3c2)CC1
InChIInChI=1S/C30H27F2N3O4/c31-23-14-18(35-29(36)22-4-2-1-3-5-26(22)38-19-6-7-19)15-24(32)28(23)39-27-10-13-34-25-16-20(8-9-21(25)27)37-17-30(33)11-12-30/h1,3-5,8-10,13-16,19H,2,6-7,11-12,17,33H2,(H,35,36)
InChIKeyCQPVGFJYWBSHRO-UHFFFAOYSA-N
MW531.56 g/mol
LogP6.06
Rot. Bonds9

About N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide

N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 168943001) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide
PubChem CID168943001
Molecular FormulaC30H27F2N3O4
Molecular Weight531.56 g/mol
Exact Mass531.20
IUPAC NameN-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide
SMILESNC1(COc2ccc3c(Oc4c(F)cc(NC(=O)C5=CCC=CC=C5OC5CC5)cc4F)ccnc3c2)CC1
InChIInChI=1S/C30H27F2N3O4/c31-23-14-18(35-29(36)22-4-2-1-3-5-26(22)38-19-6-7-19)15-24(32)28(23)39-27-10-13-34-25-16-20(8-9-21(25)27)37-17-30(33)11-12-30/h1,3-5,8-10,13-16,19H,2,6-7,11-12,17,33H2,(H,35,36)
InChIKeyCQPVGFJYWBSHRO-UHFFFAOYSA-N
XLogP6.06
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyloxy-N-[3,5-difluoro-4-[7-[(2S)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 168842830
4-cyclopropyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyphenyl]-6-methylpyridine-3-carboxamide
CID 168842767
4-cyclopropyloxy-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3,5-difluorophenyl]pyridine-3-carboxamide
CID 168842883
4-[7-(azetidin-3-yloxy)quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline
CID 168942954
(3-cyclopropyloxy-2-pyridinyl)-[3,5-difluoro-4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyanilino]methanol
CID 174116867
N-[4-(7-ethoxyquinolin-4-yl)oxy-3-fluoro-5-iodophenyl]-4-methoxypyridine-3-carboxamide
CID 170006587
2-cyclopropyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 168842926
4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 168842787
N-[4-[(5-cyclopropyl-1,6-naphthyridin-4-yl)oxy]-3,5-difluorophenyl]-4-cyclopropyloxypyridine-3-carboxamide
CID 176567511
2-[2-cyclopropyloxy-3,5-difluoro-4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyphenyl]-6-methylpyridine-3-carboxamide
CID 168943007
1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 163549744
[1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate
CID 70854122

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide (CID 168943001) is N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide is NC1(COc2ccc3c(Oc4c(F)cc(NC(=O)C5=CCC=CC=C5OC5CC5)cc4F)ccnc3c2)CC1.
What is the InChIKey of N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is CQPVGFJYWBSHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c31-23-14-18(35-29(36)22-4-2-1-3-5-26(22)38-19-6-7-19)15-24(32)28(23)39-27-10-13-34-25-16-20(8-9-21(25)27)37-17-30(33)11-12-30/h1,3-5,8-10,13-16,19H,2,6-7,11-12,17,33H2,(H,35,36).
What are the key properties of N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide?
N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[(1-aminocyclopropyl)methoxy]quinolin-4-yl]oxy-3,5-difluorophenyl]-7-cyclopropyloxycyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 168943001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).