[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

C22H21FN4O2 — CID 129172188

IUPAC[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCOc1ccc(CNc2ccc(C(O)c3c[nH]c4ncc(C)cc34)c(F)n2)cc1
InChIInChI=1S/C22H21FN4O2/c1-13-9-17-18(12-26-22(17)25-10-13)20(28)16-7-8-19(27-21(16)23)24-11-14-3-5-15(29-2)6-4-14/h3-10,12,20,28H,11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPFCUQLADYORBSO-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.11
Rot. Bonds6

About [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 129172188) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID129172188
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCOc1ccc(CNc2ccc(C(O)c3c[nH]c4ncc(C)cc34)c(F)n2)cc1
InChIInChI=1S/C22H21FN4O2/c1-13-9-17-18(12-26-22(17)25-10-13)20(28)16-7-8-19(27-21(16)23)24-11-14-3-5-15(29-2)6-4-14/h3-10,12,20,28H,11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPFCUQLADYORBSO-UHFFFAOYSA-N
XLogP4.11
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 129172188) is [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is COc1ccc(CNc2ccc(C(O)c3c[nH]c4ncc(C)cc34)c(F)n2)cc1.
What is the InChIKey of [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is PFCUQLADYORBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-13-9-17-18(12-26-22(17)25-10-13)20(28)16-7-8-19(27-21(16)23)24-11-14-3-5-15(29-2)6-4-14/h3-10,12,20,28H,11H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 392.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 129172188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).