2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile

C26H17ClFN5 — CID 44573178

IUPAC2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccnc(NCc4ccccc4)c3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C26H17ClFN5/c27-20-12-17(6-8-21(20)28)24-25(33-22-9-7-19(14-29)32-26(22)24)18-10-11-30-23(13-18)31-15-16-4-2-1-3-5-16/h1-13,33H,15H2,(H,30,31)
InChIKeyNMARHRXJOFFAMY-UHFFFAOYSA-N
MW453.91 g/mol
LogP6.57
Rot. Bonds5

About 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile

2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile (PubChem CID 44573178) has the molecular formula C26H17ClFN5 and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
PubChem CID44573178
Molecular FormulaC26H17ClFN5
Molecular Weight453.91 g/mol
Exact Mass453.12
IUPAC Name2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccnc(NCc4ccccc4)c3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C26H17ClFN5/c27-20-12-17(6-8-21(20)28)24-25(33-22-9-7-19(14-29)32-26(22)24)18-10-11-30-23(13-18)31-15-16-4-2-1-3-5-16/h1-13,33H,15H2,(H,30,31)
InChIKeyNMARHRXJOFFAMY-UHFFFAOYSA-N
XLogP6.57
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.91
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?
The IUPAC name of 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile (CID 44573178) is 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?
The canonical SMILES for 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile is N#Cc1ccc2[nH]c(-c3ccnc(NCc4ccccc4)c3)c(-c3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?
The InChIKey is NMARHRXJOFFAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN5/c27-20-12-17(6-8-21(20)28)24-25(33-22-9-7-19(14-29)32-26(22)24)18-10-11-30-23(13-18)31-15-16-4-2-1-3-5-16/h1-13,33H,15H2,(H,30,31).
What are the key properties of 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?
2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile has a molecular weight of 453.91 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-4-pyridinyl]-3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile is sourced from PubChem (CID 44573178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).