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

C24H22ClF2N5 — CID 86294531

IUPAC5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESFc1ccc(F)c(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1
InChIInChI=1S/C24H22ClF2N5/c25-19-2-4-22(30-13-15-11-16(26)1-3-20(15)27)32-23(19)17-7-10-29-24-18(17)12-21(31-24)14-5-8-28-9-6-14/h1-4,7,10-12,14,28H,5-6,8-9,13H2,(H,29,31)(H,30,32)
InChIKeyMFNBASWOPLKFNV-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.64
Rot. Bonds5

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

5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 86294531) has the molecular formula C24H22ClF2N5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID86294531
Molecular FormulaC24H22ClF2N5
Molecular Weight453.92 g/mol
Exact Mass453.15
IUPAC Name5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESFc1ccc(F)c(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1
InChIInChI=1S/C24H22ClF2N5/c25-19-2-4-22(30-13-15-11-16(26)1-3-20(15)27)32-23(19)17-7-10-29-24-18(17)12-21(31-24)14-5-8-28-9-6-14/h1-4,7,10-12,14,28H,5-6,8-9,13H2,(H,29,31)(H,30,32)
InChIKeyMFNBASWOPLKFNV-UHFFFAOYSA-N
XLogP5.64
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 86294531) is 5-chloro-N-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is Fc1ccc(F)c(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1.
What is the InChIKey of 5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is MFNBASWOPLKFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5/c25-19-2-4-22(30-13-15-11-16(26)1-3-20(15)27)32-23(19)17-7-10-29-24-18(17)12-21(31-24)14-5-8-28-9-6-14/h1-4,7,10-12,14,28H,5-6,8-9,13H2,(H,29,31)(H,30,32).
What are the key properties of 5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 453.92 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,5-difluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86294531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).