5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine

C23H22ClFN6 — CID 86294532

IUPAC5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESFc1cncc(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1
InChIInChI=1S/C23H22ClFN6/c24-19-1-2-21(29-12-14-9-16(25)13-27-11-14)31-22(19)17-5-8-28-23-18(17)10-20(30-23)15-3-6-26-7-4-15/h1-2,5,8-11,13,15,26H,3-4,6-7,12H2,(H,28,30)(H,29,31)
InChIKeyLTVOTZCGCLHPOF-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.89
Rot. Bonds5

About 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine

5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 86294532) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID86294532
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC Name5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESFc1cncc(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1
InChIInChI=1S/C23H22ClFN6/c24-19-1-2-21(29-12-14-9-16(25)13-27-11-14)31-22(19)17-5-8-28-23-18(17)10-20(30-23)15-3-6-26-7-4-15/h1-2,5,8-11,13,15,26H,3-4,6-7,12H2,(H,28,30)(H,29,31)
InChIKeyLTVOTZCGCLHPOF-UHFFFAOYSA-N
XLogP4.89
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 86294532) is 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is Fc1cncc(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1.
What is the InChIKey of 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is LTVOTZCGCLHPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6/c24-19-1-2-21(29-12-14-9-16(25)13-27-11-14)31-22(19)17-5-8-28-23-18(17)10-20(30-23)15-3-6-26-7-4-15/h1-2,5,8-11,13,15,26H,3-4,6-7,12H2,(H,28,30)(H,29,31).
What are the key properties of 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 436.92 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86294532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).