1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide

C19H19ClN4O3 — CID 121464527

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(Cl)nc2)c2cccnc12
InChIInChI=1S/C19H19ClN4O3/c20-17-4-3-12(8-22-17)9-24-10-13(18-15(24)2-1-6-21-18)19(26)23-14-5-7-27-11-16(14)25/h1-4,6,8,10,14,16,25H,5,7,9,11H2,(H,23,26)/t14-,16-/m0/s1
InChIKeyKLSXWIVAVTYMPO-HOCLYGCPSA-N
MW386.84 g/mol
LogP2.01
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide

1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 121464527) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID121464527
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(Cl)nc2)c2cccnc12
InChIInChI=1S/C19H19ClN4O3/c20-17-4-3-12(8-22-17)9-24-10-13(18-15(24)2-1-6-21-18)19(26)23-14-5-7-27-11-16(14)25/h1-4,6,8,10,14,16,25H,5,7,9,11H2,(H,23,26)/t14-,16-/m0/s1
InChIKeyKLSXWIVAVTYMPO-HOCLYGCPSA-N
XLogP2.01
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 121464527) is 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide is O=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(Cl)nc2)c2cccnc12.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is KLSXWIVAVTYMPO-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c20-17-4-3-12(8-22-17)9-24-10-13(18-15(24)2-1-6-21-18)19(26)23-14-5-7-27-11-16(14)25/h1-4,6,8,10,14,16,25H,5,7,9,11H2,(H,23,26)/t14-,16-/m0/s1.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 386.84 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 121464527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).