N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide

C26H23FN6O5 — CID 142582856

IUPACN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccnc4nc[nH]c34)cc2)c1F
InChIInChI=1S/C26H23FN6O5/c1-38-19-7-6-18(34)20(21(19)27)23(35)13-2-4-14(5-3-13)25(36)32-16-10-28-11-17(16)33-26(37)15-8-9-29-24-22(15)30-12-31-24/h2-9,12,16-17,28,34H,10-11H2,1H3,(H,32,36)(H,33,37)(H,29,30,31)/t16-,17-/m1/s1
InChIKeyULHVZOCHXWUDPC-IAGOWNOFSA-N
MW518.51 g/mol
LogP1.54
Rot. Bonds7

About N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide

N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide (PubChem CID 142582856) has the molecular formula C26H23FN6O5 and a molecular weight of 518.51 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
PubChem CID142582856
Molecular FormulaC26H23FN6O5
Molecular Weight518.51 g/mol
Exact Mass518.17
IUPAC NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccnc4nc[nH]c34)cc2)c1F
InChIInChI=1S/C26H23FN6O5/c1-38-19-7-6-18(34)20(21(19)27)23(35)13-2-4-14(5-3-13)25(36)32-16-10-28-11-17(16)33-26(37)15-8-9-29-24-22(15)30-12-31-24/h2-9,12,16-17,28,34H,10-11H2,1H3,(H,32,36)(H,33,37)(H,29,30,31)/t16-,17-/m1/s1
InChIKeyULHVZOCHXWUDPC-IAGOWNOFSA-N
XLogP1.54
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide (CID 142582856) is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide is COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccnc4nc[nH]c34)cc2)c1F.
What is the InChIKey of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide?
The InChIKey is ULHVZOCHXWUDPC-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H23FN6O5/c1-38-19-7-6-18(34)20(21(19)27)23(35)13-2-4-14(5-3-13)25(36)32-16-10-28-11-17(16)33-26(37)15-8-9-29-24-22(15)30-12-31-24/h2-9,12,16-17,28,34H,10-11H2,1H3,(H,32,36)(H,33,37)(H,29,30,31)/t16-,17-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide?
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide has a molecular weight of 518.51 g/mol, XLogP of 1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide is sourced from PubChem (CID 142582856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).