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

C24H23ClFN5 — CID 90413566

IUPAC5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESFc1cccc(CNc2cc(-c3ccnc4[nH]c(C5CCNCC5)cc34)c(Cl)cn2)c1
InChIInChI=1S/C24H23ClFN5/c25-21-14-30-23(29-13-15-2-1-3-17(26)10-15)12-19(21)18-6-9-28-24-20(18)11-22(31-24)16-4-7-27-8-5-16/h1-3,6,9-12,14,16,27H,4-5,7-8,13H2,(H,28,31)(H,29,30)
InChIKeyKAIOIAWSGSXYLB-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.50
Rot. Bonds5

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

5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 90413566) has the molecular formula C24H23ClFN5 and a molecular weight of 435.93 g/mol. Its IUPAC name is 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID90413566
Molecular FormulaC24H23ClFN5
Molecular Weight435.93 g/mol
Exact Mass435.16
IUPAC Name5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESFc1cccc(CNc2cc(-c3ccnc4[nH]c(C5CCNCC5)cc34)c(Cl)cn2)c1
InChIInChI=1S/C24H23ClFN5/c25-21-14-30-23(29-13-15-2-1-3-17(26)10-15)12-19(21)18-6-9-28-24-20(18)11-22(31-24)16-4-7-27-8-5-16/h1-3,6,9-12,14,16,27H,4-5,7-8,13H2,(H,28,31)(H,29,30)
InChIKeyKAIOIAWSGSXYLB-UHFFFAOYSA-N
XLogP5.50
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 90413566) is 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is Fc1cccc(CNc2cc(-c3ccnc4[nH]c(C5CCNCC5)cc34)c(Cl)cn2)c1.
What is the InChIKey of 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is KAIOIAWSGSXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5/c25-21-14-30-23(29-13-15-2-1-3-17(26)10-15)12-19(21)18-6-9-28-24-20(18)11-22(31-24)16-4-7-27-8-5-16/h1-3,6,9-12,14,16,27H,4-5,7-8,13H2,(H,28,31)(H,29,30).
What are the key properties of 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 435.93 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-fluorophenyl)methyl]-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 90413566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).