3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C21H20FN5O — CID 52934486

IUPAC3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cc2F)cn1
InChIInChI=1S/C21H20FN5O/c1-13-5-17-16(12-27-20(17)24-8-13)6-15-7-18(22)21(26-11-15)25-10-14-3-4-19(28-2)23-9-14/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyIDCXHTGCSOGOJL-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.01
Rot. Bonds6

About 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 52934486) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID52934486
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cc2F)cn1
InChIInChI=1S/C21H20FN5O/c1-13-5-17-16(12-27-20(17)24-8-13)6-15-7-18(22)21(26-11-15)25-10-14-3-4-19(28-2)23-9-14/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyIDCXHTGCSOGOJL-UHFFFAOYSA-N
XLogP4.01
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 52934486) is 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cc2F)cn1.
What is the InChIKey of 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is IDCXHTGCSOGOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-13-5-17-16(12-27-20(17)24-8-13)6-15-7-18(22)21(26-11-15)25-10-14-3-4-19(28-2)23-9-14/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 377.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 52934486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).