N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

C22H24N4O4 — CID 122186862

IUPACN-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Cn2cc(C(=O)N[C@H]3COCC[C@@H]3O)c3ncccc32)cc1
InChIInChI=1S/C22H24N4O4/c1-23-21(28)15-6-4-14(5-7-15)11-26-12-16(20-18(26)3-2-9-24-20)22(29)25-17-13-30-10-8-19(17)27/h2-7,9,12,17,19,27H,8,10-11,13H2,1H3,(H,23,28)(H,25,29)/t17-,19-/m0/s1
InChIKeyIZXFTAMPTGSWLG-HKUYNNGSSA-N
MW408.46 g/mol
LogP1.32
Rot. Bonds5

About N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 122186862) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID122186862
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Cn2cc(C(=O)N[C@H]3COCC[C@@H]3O)c3ncccc32)cc1
InChIInChI=1S/C22H24N4O4/c1-23-21(28)15-6-4-14(5-7-15)11-26-12-16(20-18(26)3-2-9-24-20)22(29)25-17-13-30-10-8-19(17)27/h2-7,9,12,17,19,27H,8,10-11,13H2,1H3,(H,23,28)(H,25,29)/t17-,19-/m0/s1
InChIKeyIZXFTAMPTGSWLG-HKUYNNGSSA-N
XLogP1.32
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 122186862) is N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is CNC(=O)c1ccc(Cn2cc(C(=O)N[C@H]3COCC[C@@H]3O)c3ncccc32)cc1.
What is the InChIKey of N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is IZXFTAMPTGSWLG-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-23-21(28)15-6-4-14(5-7-15)11-26-12-16(20-18(26)3-2-9-24-20)22(29)25-17-13-30-10-8-19(17)27/h2-7,9,12,17,19,27H,8,10-11,13H2,1H3,(H,23,28)(H,25,29)/t17-,19-/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 122186862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).