3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C59H54Cl2F2N6O4 — CID 143316057

IUPAC3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCNc1nccc(N(C)C(=O)c2ccc(F)c(Cl)c2)c1/C=C/C1=CC=C(OC)C=CC1.COc1ccc(CNc2ccnc3[nH]c(-c4cccc(OCc5ccccc5)c4)cc23)cc1.Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H25N3O2.C24H23ClFN3O2.C7H6ClF/c1-32-23-12-10-20(11-13-23)18-30-26-14-15-29-28-25(26)17-27(31-28)22-8-5-9-24(16-22)33-19-21-6-3-2-4-7-21;1-27-23-19(11-8-16-5-4-6-18(31-3)10-7-16)22(13-14-28-23)29(2)24(30)17-9-12-21(26)20(25)15-17;1-5-2-3-7(9)6(8)4-5/h2-17H,18-19H2,1H3,(H2,29,30,31);4,6-15H,5H2,1-3H3,(H,27,28);2-4H,1H3/b;11-8+;
InChIKeyJXVJGOFRGROCIY-GRQPBFIBSA-N
MW1020.02 g/mol
LogP14.84
Rot. Bonds14

About 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 143316057) has the molecular formula C59H54Cl2F2N6O4 and a molecular weight of 1020.02 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID143316057
Molecular FormulaC59H54Cl2F2N6O4
Molecular Weight1020.02 g/mol
Exact Mass1018.36
IUPAC Name3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCNc1nccc(N(C)C(=O)c2ccc(F)c(Cl)c2)c1/C=C/C1=CC=C(OC)C=CC1.COc1ccc(CNc2ccnc3[nH]c(-c4cccc(OCc5ccccc5)c4)cc23)cc1.Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H25N3O2.C24H23ClFN3O2.C7H6ClF/c1-32-23-12-10-20(11-13-23)18-30-26-14-15-29-28-25(26)17-27(31-28)22-8-5-9-24(16-22)33-19-21-6-3-2-4-7-21;1-27-23-19(11-8-16-5-4-6-18(31-3)10-7-16)22(13-14-28-23)29(2)24(30)17-9-12-21(26)20(25)15-17;1-5-2-3-7(9)6(8)4-5/h2-17H,18-19H2,1H3,(H2,29,30,31);4,6-15H,5H2,1-3H3,(H,27,28);2-4H,1H3/b;11-8+;
InChIKeyJXVJGOFRGROCIY-GRQPBFIBSA-N
XLogP14.84
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.02
LogP ≤ 514.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine with MolForge

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Related Compounds

N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
CID 24824183
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 127031481
6-(4-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
CID 127031483
N-cyclopropyl-3-(3-((3-(3,4-difluorophenylcarbamoyl)pyridin-2-ylamino)methyl)-5-isopropoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67086394
US10030016, Example 335
CID 68160769
US10030016, Example 4.1.4
CID 68161291
US10030016, Example 4.1.3
CID 68161771
3-chloro-N-[(E)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methylidene]benzamide
CID 15987537
2-(3-chlorophenyl)-N-[3-[2-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 44527670
US10030016, Example 4.1.12
CID 68160624
US10030016, Example 4.1.9
CID 68160440
US10030016, Example 4.1.8
CID 68160895

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 143316057) is 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is CNc1nccc(N(C)C(=O)c2ccc(F)c(Cl)c2)c1/C=C/C1=CC=C(OC)C=CC1.COc1ccc(CNc2ccnc3[nH]c(-c4cccc(OCc5ccccc5)c4)cc23)cc1.Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is JXVJGOFRGROCIY-GRQPBFIBSA-N. The full InChI is InChI=1S/C28H25N3O2.C24H23ClFN3O2.C7H6ClF/c1-32-23-12-10-20(11-13-23)18-30-26-14-15-29-28-25(26)17-27(31-28)22-8-5-9-24(16-22)33-19-21-6-3-2-4-7-21;1-27-23-19(11-8-16-5-4-6-18(31-3)10-7-16)22(13-14-28-23)29(2)24(30)17-9-12-21(26)20(25)15-17;1-5-2-3-7(9)6(8)4-5/h2-17H,18-19H2,1H3,(H2,29,30,31);4,6-15H,5H2,1-3H3,(H,27,28);2-4H,1H3/b;11-8+;.
What are the key properties of 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1020.02 g/mol, XLogP of 14.84, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[3-[(E)-2-(4-methoxycyclohepta-1,3,5-trien-1-yl)ethenyl]-2-(methylamino)-4-pyridinyl]-N-methylbenzamide;2-chloro-1-fluoro-4-methylbenzene;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 143316057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).