2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide

C35H26Cl2F2N6O3S — CID 145222408

IUPAC2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(-c3[nH]c4cc(F)c(CN)cc4c3Cl)cnc12
InChIInChI=1S/C35H26Cl2F2N6O3S/c1-49(47,48)31-6-17(4-19-7-22(15-43-33(19)31)34-32(37)25-9-20(13-40)27(38)12-30(25)45-34)5-23-8-18(2-3-41-23)35(46)44-14-21-10-24-26(36)16-42-29(24)11-28(21)39/h2-4,6-12,15-16,42,45H,5,13-14,40H2,1H3,(H,44,46)
InChIKeyJWKJVBXHCDTFCJ-UHFFFAOYSA-N
MW719.60 g/mol
LogP7.23
Rot. Bonds8

About 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide

2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (PubChem CID 145222408) has the molecular formula C35H26Cl2F2N6O3S and a molecular weight of 719.60 g/mol. Its IUPAC name is 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
PubChem CID145222408
Molecular FormulaC35H26Cl2F2N6O3S
Molecular Weight719.60 g/mol
Exact Mass718.11
IUPAC Name2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(-c3[nH]c4cc(F)c(CN)cc4c3Cl)cnc12
InChIInChI=1S/C35H26Cl2F2N6O3S/c1-49(47,48)31-6-17(4-19-7-22(15-43-33(19)31)34-32(37)25-9-20(13-40)27(38)12-30(25)45-34)5-23-8-18(2-3-41-23)35(46)44-14-21-10-24-26(36)16-42-29(24)11-28(21)39/h2-4,6-12,15-16,42,45H,5,13-14,40H2,1H3,(H,44,46)
InChIKeyJWKJVBXHCDTFCJ-UHFFFAOYSA-N
XLogP7.23
TPSA146.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.60
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide with MolForge

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Related Compounds

US10023557, Example 68
CID 118212213
US10023557, Example 110
CID 118212258
US10023557, Example 123
CID 118212350
US10023557, Example 125
CID 118212449
US10023557, Example 135
CID 118212678
US10023557, Example 116
CID 118212685
US10023557, Example 143
CID 118212764
US10023557, Example 120
CID 118212861
US10023557, Example 33
CID 118212875
US10023557, Example 21
CID 118213012
US10023557, Example 17
CID 118213042
US10023557, Example 109
CID 118213217

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (CID 145222408) is 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)cc2cc(-c3[nH]c4cc(F)c(CN)cc4c3Cl)cnc12.
What is the InChIKey of 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The InChIKey is JWKJVBXHCDTFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Cl2F2N6O3S/c1-49(47,48)31-6-17(4-19-7-22(15-43-33(19)31)34-32(37)25-9-20(13-40)27(38)12-30(25)45-34)5-23-8-18(2-3-41-23)35(46)44-14-21-10-24-26(36)16-42-29(24)11-28(21)39/h2-4,6-12,15-16,42,45H,5,13-14,40H2,1H3,(H,44,46).
What are the key properties of 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide has a molecular weight of 719.60 g/mol, XLogP of 7.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 145222408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).