N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide

C51H46FN15O3 — CID 154991763

IUPACN-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(C)n1cnnc1-c1cc(CC(C)n2cnnc2-c2cccc(NC(=O)c3cc4c(ccn4Cc4cccnc4)cc3F)n2)cc(NC(=O)c2cc3c(cn2)ncn3CCOCc2ccccc2)n1
InChIInChI=1S/C51H46FN15O3/c1-32(2)66-30-56-63-49(66)41-20-36(21-47(59-41)61-51(69)42-24-45-43(26-54-42)55-29-65(45)17-18-70-28-34-9-5-4-6-10-34)19-33(3)67-31-57-62-48(67)40-12-7-13-46(58-40)60-50(68)38-23-44-37(22-39(38)52)14-16-64(44)27-35-11-8-15-53-25-35/h4-16,20-26,29-33H,17-19,27-28H2,1-3H3,(H,58,60,68)(H,59,61,69)
InChIKeyYKKRZNUUNCVZOF-UHFFFAOYSA-N
MW936.03 g/mol
LogP8.38
Rot. Bonds17

About N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide

N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 154991763) has the molecular formula C51H46FN15O3 and a molecular weight of 936.03 g/mol. Its IUPAC name is N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID154991763
Molecular FormulaC51H46FN15O3
Molecular Weight936.03 g/mol
Exact Mass935.39
IUPAC NameN-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(C)n1cnnc1-c1cc(CC(C)n2cnnc2-c2cccc(NC(=O)c3cc4c(ccn4Cc4cccnc4)cc3F)n2)cc(NC(=O)c2cc3c(cn2)ncn3CCOCc2ccccc2)n1
InChIInChI=1S/C51H46FN15O3/c1-32(2)66-30-56-63-49(66)41-20-36(21-47(59-41)61-51(69)42-24-45-43(26-54-42)55-29-65(45)17-18-70-28-34-9-5-4-6-10-34)19-33(3)67-31-57-62-48(67)40-12-7-13-46(58-40)60-50(68)38-23-44-37(22-39(38)52)14-16-64(44)27-35-11-8-15-53-25-35/h4-16,20-26,29-33H,17-19,27-28H2,1-3H3,(H,58,60,68)(H,59,61,69)
InChIKeyYKKRZNUUNCVZOF-UHFFFAOYSA-N
XLogP8.38
TPSA203.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.03
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide (CID 154991763) is N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide is CC(C)n1cnnc1-c1cc(CC(C)n2cnnc2-c2cccc(NC(=O)c3cc4c(ccn4Cc4cccnc4)cc3F)n2)cc(NC(=O)c2cc3c(cn2)ncn3CCOCc2ccccc2)n1.
What is the InChIKey of N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is YKKRZNUUNCVZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46FN15O3/c1-32(2)66-30-56-63-49(66)41-20-36(21-47(59-41)61-51(69)42-24-45-43(26-54-42)55-29-65(45)17-18-70-28-34-9-5-4-6-10-34)19-33(3)67-31-57-62-48(67)40-12-7-13-46(58-40)60-50(68)38-23-44-37(22-39(38)52)14-16-64(44)27-35-11-8-15-53-25-35/h4-16,20-26,29-33H,17-19,27-28H2,1-3H3,(H,58,60,68)(H,59,61,69).
What are the key properties of N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide?
N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 936.03 g/mol, XLogP of 8.38, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 154991763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).