1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide

C22H23N5O3 — CID 57401229

IUPAC1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCCO)c1
InChIInChI=1S/C22H23N5O3/c1-30-18-5-2-4-15(10-18)12-23-22(29)20-11-16-6-7-19(17-13-24-25-14-17)26-21(16)27(20)8-3-9-28/h2,4-7,10-11,13-14,28H,3,8-9,12H2,1H3,(H,23,29)(H,24,25)
InChIKeyHKDHMLZFVTUIRI-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.75
Rot. Bonds8

About 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide

1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 57401229) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID57401229
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCCO)c1
InChIInChI=1S/C22H23N5O3/c1-30-18-5-2-4-15(10-18)12-23-22(29)20-11-16-6-7-19(17-13-24-25-14-17)26-21(16)27(20)8-3-9-28/h2,4-7,10-11,13-14,28H,3,8-9,12H2,1H3,(H,23,29)(H,24,25)
InChIKeyHKDHMLZFVTUIRI-UHFFFAOYSA-N
XLogP2.75
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 57401229) is 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide is COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCCO)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is HKDHMLZFVTUIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-18-5-2-4-15(10-18)12-23-22(29)20-11-16-6-7-19(17-13-24-25-14-17)26-21(16)27(20)8-3-9-28/h2,4-7,10-11,13-14,28H,3,8-9,12H2,1H3,(H,23,29)(H,24,25).
What are the key properties of 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 57401229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).