3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C24H19F2N7 — CID 135448256

IUPAC3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(-n2cnnc2-c2c[nH]c3ncc(-c4ccc(N5CCCC5)nc4)cc23)c1F
InChIInChI=1S/C24H19F2N7/c25-19-4-3-5-20(22(19)26)33-14-30-31-24(33)18-13-29-23-17(18)10-16(12-28-23)15-6-7-21(27-11-15)32-8-1-2-9-32/h3-7,10-14H,1-2,8-9H2,(H,28,29)
InChIKeyJUPSNQVWKYFXPF-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.75
Rot. Bonds4

About 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 135448256) has the molecular formula C24H19F2N7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID135448256
Molecular FormulaC24H19F2N7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(-n2cnnc2-c2c[nH]c3ncc(-c4ccc(N5CCCC5)nc4)cc23)c1F
InChIInChI=1S/C24H19F2N7/c25-19-4-3-5-20(22(19)26)33-14-30-31-24(33)18-13-29-23-17(18)10-16(12-28-23)15-6-7-21(27-11-15)32-8-1-2-9-32/h3-7,10-14H,1-2,8-9H2,(H,28,29)
InChIKeyJUPSNQVWKYFXPF-UHFFFAOYSA-N
XLogP4.75
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline
CID 135518342
3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 136640624
5-bromo-N-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbothioamide;5-bromo-N-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;5-bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;4-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 159861038
5-(2-amino-3-pyridinyl)-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine
CID 24762381
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902
3-(2,3-dihydro-1H-indol-5-yl)-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 70225347
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90031465
[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-pyrrolidin-1-ylphenyl)methanone
CID 90116750
3-(2,3-difluorophenyl)-5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 59699705
4-(2,3-difluorophenyl)-5-(6-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-oxazole
CID 135540495
5-[3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline
CID 136640632
3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90031175

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 135448256) is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is Fc1cccc(-n2cnnc2-c2c[nH]c3ncc(-c4ccc(N5CCCC5)nc4)cc23)c1F.
What is the InChIKey of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JUPSNQVWKYFXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7/c25-19-4-3-5-20(22(19)26)33-14-30-31-24(33)18-13-29-23-17(18)10-16(12-28-23)15-6-7-21(27-11-15)32-8-1-2-9-32/h3-7,10-14H,1-2,8-9H2,(H,28,29).
What are the key properties of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 443.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135448256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).