N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine

C36H38ClFN4O4 — CID 170645464

IUPACN-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine
SMILESCNCc1c(F)cc(-c2cccc(-c3cccc4c3cnn4-c3cc(OC)c(CNC4CCOCC4)c(OC)c3)c2Cl)cc1OC
InChIInChI=1S/C36H38ClFN4O4/c1-39-19-29-31(38)15-22(16-33(29)43-2)25-7-5-9-27(36(25)37)26-8-6-10-32-28(26)21-41-42(32)24-17-34(44-3)30(35(18-24)45-4)20-40-23-11-13-46-14-12-23/h5-10,15-18,21,23,39-40H,11-14,19-20H2,1-4H3
InChIKeyUVLADFANLANASK-UHFFFAOYSA-N
MW645.18 g/mol
LogP7.17
Rot. Bonds11

About N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine

N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine (PubChem CID 170645464) has the molecular formula C36H38ClFN4O4 and a molecular weight of 645.18 g/mol. Its IUPAC name is N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine
PubChem CID170645464
Molecular FormulaC36H38ClFN4O4
Molecular Weight645.18 g/mol
Exact Mass644.26
IUPAC NameN-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine
SMILESCNCc1c(F)cc(-c2cccc(-c3cccc4c3cnn4-c3cc(OC)c(CNC4CCOCC4)c(OC)c3)c2Cl)cc1OC
InChIInChI=1S/C36H38ClFN4O4/c1-39-19-29-31(38)15-22(16-33(29)43-2)25-7-5-9-27(36(25)37)26-8-6-10-32-28(26)21-41-42(32)24-17-34(44-3)30(35(18-24)45-4)20-40-23-11-13-46-14-12-23/h5-10,15-18,21,23,39-40H,11-14,19-20H2,1-4H3
InChIKeyUVLADFANLANASK-UHFFFAOYSA-N
XLogP7.17
TPSA78.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.18
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
CID 170645470
4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 170645511
N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide
CID 155379299
2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 164566332
(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 177379898
4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid
CID 170645384
N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
CID 155288412
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288636
4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid
CID 167201355
N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164515010
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155379389
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155379451

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine (CID 170645464) is N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine is CNCc1c(F)cc(-c2cccc(-c3cccc4c3cnn4-c3cc(OC)c(CNC4CCOCC4)c(OC)c3)c2Cl)cc1OC.
What is the InChIKey of N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine?
The InChIKey is UVLADFANLANASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN4O4/c1-39-19-29-31(38)15-22(16-33(29)43-2)25-7-5-9-27(36(25)37)26-8-6-10-32-28(26)21-41-42(32)24-17-34(44-3)30(35(18-24)45-4)20-40-23-11-13-46-14-12-23/h5-10,15-18,21,23,39-40H,11-14,19-20H2,1-4H3.
What are the key properties of N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine?
N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine has a molecular weight of 645.18 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[2-chloro-3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]oxan-4-amine is sourced from PubChem (CID 170645464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).