1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine

C31H30ClF7N6O — CID 175636823

IUPAC1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@]1(COc2nc(N3CC4CCC(C4)C3)c3cc(F)c(-c4c(C(F)(F)F)c(Cl)cc5cnn(C)c45)c(F)c3n2)CC1(F)F
InChIInChI=1S/C31H30ClF7N6O/c1-43(2)13-29(12-30(29,35)36)14-46-28-41-25-18(27(42-28)45-10-15-4-5-16(6-15)11-45)8-20(33)21(24(25)34)22-23(31(37,38)39)19(32)7-17-9-40-44(3)26(17)22/h7-9,15-16H,4-6,10-14H2,1-3H3/t15?,16?,29-/m1/s1
InChIKeyGGWRCSJLLAYDBY-QXKGYIFTSA-N
MW671.06 g/mol
LogP7.34
Rot. Bonds7

About 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine

1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine (PubChem CID 175636823) has the molecular formula C31H30ClF7N6O and a molecular weight of 671.06 g/mol. Its IUPAC name is 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
PubChem CID175636823
Molecular FormulaC31H30ClF7N6O
Molecular Weight671.06 g/mol
Exact Mass670.21
IUPAC Name1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@]1(COc2nc(N3CC4CCC(C4)C3)c3cc(F)c(-c4c(C(F)(F)F)c(Cl)cc5cnn(C)c45)c(F)c3n2)CC1(F)F
InChIInChI=1S/C31H30ClF7N6O/c1-43(2)13-29(12-30(29,35)36)14-46-28-41-25-18(27(42-28)45-10-15-4-5-16(6-15)11-45)8-20(33)21(24(25)34)22-23(31(37,38)39)19(32)7-17-9-40-44(3)26(17)22/h7-9,15-16H,4-6,10-14H2,1-3H3/t15?,16?,29-/m1/s1
InChIKeyGGWRCSJLLAYDBY-QXKGYIFTSA-N
XLogP7.34
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.06
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
CID 175637262
1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
CID 175637276
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 166080566
8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 171769917
4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 166080624
(11S,13S,19R)-9-chloro-25-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-31-fluoro-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330626
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166076002
3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
CID 169126226
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline
CID 174103578
2-[6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)-2-pyridinyl]isoindole-1,3-dione
CID 175636796
8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 175638548
3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
CID 176883191

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine (CID 175636823) is 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine is CN(C)C[C@@]1(COc2nc(N3CC4CCC(C4)C3)c3cc(F)c(-c4c(C(F)(F)F)c(Cl)cc5cnn(C)c45)c(F)c3n2)CC1(F)F.
What is the InChIKey of 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?
The InChIKey is GGWRCSJLLAYDBY-QXKGYIFTSA-N. The full InChI is InChI=1S/C31H30ClF7N6O/c1-43(2)13-29(12-30(29,35)36)14-46-28-41-25-18(27(42-28)45-10-15-4-5-16(6-15)11-45)8-20(33)21(24(25)34)22-23(31(37,38)39)19(32)7-17-9-40-44(3)26(17)22/h7-9,15-16H,4-6,10-14H2,1-3H3/t15?,16?,29-/m1/s1.
What are the key properties of 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?
1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 671.06 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 175636823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).