[2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

C20H16Cl2N4O — CID 59593284

IUPAC[2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESOC(c1ccc(NCc2ccc(Cl)cc2)nc1Cl)c1c[nH]c2ncccc12
InChIInChI=1S/C20H16Cl2N4O/c21-13-5-3-12(4-6-13)10-24-17-8-7-15(19(22)26-17)18(27)16-11-25-20-14(16)2-1-9-23-20/h1-9,11,18,27H,10H2,(H,23,25)(H,24,26)
InChIKeySSAZEXZQWNHGFZ-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.96
Rot. Bonds5

About [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

[2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 59593284) has the molecular formula C20H16Cl2N4O and a molecular weight of 399.28 g/mol. Its IUPAC name is [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name[2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID59593284
Molecular FormulaC20H16Cl2N4O
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Name[2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESOC(c1ccc(NCc2ccc(Cl)cc2)nc1Cl)c1c[nH]c2ncccc12
InChIInChI=1S/C20H16Cl2N4O/c21-13-5-3-12(4-6-13)10-24-17-8-7-15(19(22)26-17)18(27)16-11-25-20-14(16)2-1-9-23-20/h1-9,11,18,27H,10H2,(H,23,25)(H,24,26)
InChIKeySSAZEXZQWNHGFZ-UHFFFAOYSA-N
XLogP4.96
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 59593284) is [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is OC(c1ccc(NCc2ccc(Cl)cc2)nc1Cl)c1c[nH]c2ncccc12.
What is the InChIKey of [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is SSAZEXZQWNHGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O/c21-13-5-3-12(4-6-13)10-24-17-8-7-15(19(22)26-17)18(27)16-11-25-20-14(16)2-1-9-23-20/h1-9,11,18,27H,10H2,(H,23,25)(H,24,26).
What are the key properties of [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
[2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 399.28 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 59593284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).