N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

C22H23N5O3 — CID 122186858

IUPACN-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCn1ncc2cc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)ccc21
InChIInChI=1S/C22H23N5O3/c1-26-18-5-4-14(9-15(18)10-24-26)11-27-12-16(21-19(27)3-2-7-23-21)22(29)25-17-13-30-8-6-20(17)28/h2-5,7,9-10,12,17,20,28H,6,8,11,13H2,1H3,(H,25,29)/t17-,20-/m0/s1
InChIKeyLYJAMSDSQDEVPS-PXNSSMCTSA-N
MW405.46 g/mol
LogP1.85
Rot. Bonds4

About N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 122186858) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID122186858
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCn1ncc2cc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)ccc21
InChIInChI=1S/C22H23N5O3/c1-26-18-5-4-14(9-15(18)10-24-26)11-27-12-16(21-19(27)3-2-7-23-21)22(29)25-17-13-30-8-6-20(17)28/h2-5,7,9-10,12,17,20,28H,6,8,11,13H2,1H3,(H,25,29)/t17-,20-/m0/s1
InChIKeyLYJAMSDSQDEVPS-PXNSSMCTSA-N
XLogP1.85
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 122186858) is N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is Cn1ncc2cc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)ccc21.
What is the InChIKey of N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is LYJAMSDSQDEVPS-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26-18-5-4-14(9-15(18)10-24-26)11-27-12-16(21-19(27)3-2-7-23-21)22(29)25-17-13-30-8-6-20(17)28/h2-5,7,9-10,12,17,20,28H,6,8,11,13H2,1H3,(H,25,29)/t17-,20-/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 122186858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).