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

C24H22ClFN4O2 — CID 118212662

IUPAC2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESCOc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CN
InChIInChI=1S/C24H22ClFN4O2/c1-32-23-7-14(2-3-16(23)11-27)6-18-8-15(4-5-28-18)24(31)30-12-17-9-19-20(25)13-29-22(19)10-21(17)26/h2-5,7-10,13,29H,6,11-12,27H2,1H3,(H,30,31)
InChIKeyWWPFWHHFQRVXLZ-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.34
Rot. Bonds7

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

2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212662) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
PubChem CID118212662
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESCOc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CN
InChIInChI=1S/C24H22ClFN4O2/c1-32-23-7-14(2-3-16(23)11-27)6-18-8-15(4-5-28-18)24(31)30-12-17-9-19-20(25)13-29-22(19)10-21(17)26/h2-5,7-10,13,29H,6,11-12,27H2,1H3,(H,30,31)
InChIKeyWWPFWHHFQRVXLZ-UHFFFAOYSA-N
XLogP4.34
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (CID 118212662) is 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is COc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CN.
What is the InChIKey of 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The InChIKey is WWPFWHHFQRVXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-32-23-7-14(2-3-16(23)11-27)6-18-8-15(4-5-28-18)24(31)30-12-17-9-19-20(25)13-29-22(19)10-21(17)26/h2-5,7-10,13,29H,6,11-12,27H2,1H3,(H,30,31).
What are the key properties of 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).