N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

C23H23N5O3 — CID 127038324

IUPACN-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIInChI=1S/C23H23N5O3/c29-21-15-31-12-8-19(21)26-23(30)18-14-27(20-3-1-9-24-22(18)20)13-16-4-6-17(7-5-16)28-11-2-10-25-28/h1-7,9-11,14,19,21,29H,8,12-13,15H2,(H,26,30)/t19-,21-/m0/s1
InChIKeySLELEIAPYGGKBT-FPOVZHCZSA-N
MW417.47 g/mol
LogP2.15
Rot. Bonds5

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

N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 127038324) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID127038324
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIInChI=1S/C23H23N5O3/c29-21-15-31-12-8-19(21)26-23(30)18-14-27(20-3-1-9-24-22(18)20)13-16-4-6-17(7-5-16)28-11-2-10-25-28/h1-7,9-11,14,19,21,29H,8,12-13,15H2,(H,26,30)/t19-,21-/m0/s1
InChIKeySLELEIAPYGGKBT-FPOVZHCZSA-N
XLogP2.15
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 127038324) is N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is O=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12.
What is the InChIKey of N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is SLELEIAPYGGKBT-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-21-15-31-12-8-19(21)26-23(30)18-14-27(20-3-1-9-24-22(18)20)13-16-4-6-17(7-5-16)28-11-2-10-25-28/h1-7,9-11,14,19,21,29H,8,12-13,15H2,(H,26,30)/t19-,21-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 127038324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).