3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline

C14H10Cl2FN3 — CID 107572383

IUPAC3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
SMILESFc1c(Cl)cc(NCc2c[nH]c3ncccc23)cc1Cl
InChIInChI=1S/C14H10Cl2FN3/c15-11-4-9(5-12(16)13(11)17)19-6-8-7-20-14-10(8)2-1-3-18-14/h1-5,7,19H,6H2,(H,18,20)
InChIKeyHXGYXOGRWJFKSA-UHFFFAOYSA-N
MW310.16 g/mol
LogP4.62
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline

3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline (PubChem CID 107572383) has the molecular formula C14H10Cl2FN3 and a molecular weight of 310.16 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
PubChem CID107572383
Molecular FormulaC14H10Cl2FN3
Molecular Weight310.16 g/mol
Exact Mass309.02
IUPAC Name3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
SMILESFc1c(Cl)cc(NCc2c[nH]c3ncccc23)cc1Cl
InChIInChI=1S/C14H10Cl2FN3/c15-11-4-9(5-12(16)13(11)17)19-6-8-7-20-14-10(8)2-1-3-18-14/h1-5,7,19H,6H2,(H,18,20)
InChIKeyHXGYXOGRWJFKSA-UHFFFAOYSA-N
XLogP4.62
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416280
2,5-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415020
2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66414248
4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415619
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-5-amine
CID 107587617
3,5-dichloro-N-[(6-chloro-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 107572650
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
4-chloro-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416780
2,5-difluoro-4-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 103584688
3-(difluoromethoxy)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416795
N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 25024887
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66416394

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline (CID 107572383) is 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline is Fc1c(Cl)cc(NCc2c[nH]c3ncccc23)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The InChIKey is HXGYXOGRWJFKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3/c15-11-4-9(5-12(16)13(11)17)19-6-8-7-20-14-10(8)2-1-3-18-14/h1-5,7,19H,6H2,(H,18,20).
What are the key properties of 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline has a molecular weight of 310.16 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 107572383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).