4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline

C26H32ClF2N3O — CID 130181638

IUPAC4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline
SMILESCCCCCNc1cc(F)c(-c2nc3c(Cl)c(CC4COC(CC)C4)[nH]c3cc2C)c(F)c1
InChIInChI=1S/C26H32ClF2N3O/c1-4-6-7-8-30-17-12-19(28)23(20(29)13-17)25-15(3)9-22-26(32-25)24(27)21(31-22)11-16-10-18(5-2)33-14-16/h9,12-13,16,18,30-31H,4-8,10-11,14H2,1-3H3
InChIKeyVIVSVNHKRVXWOU-UHFFFAOYSA-N
MW476.01 g/mol
LogP7.43
Rot. Bonds9

About 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline

4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline (PubChem CID 130181638) has the molecular formula C26H32ClF2N3O and a molecular weight of 476.01 g/mol. Its IUPAC name is 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline.

Molecular Properties

Compound Name4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline
PubChem CID130181638
Molecular FormulaC26H32ClF2N3O
Molecular Weight476.01 g/mol
Exact Mass475.22
IUPAC Name4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline
SMILESCCCCCNc1cc(F)c(-c2nc3c(Cl)c(CC4COC(CC)C4)[nH]c3cc2C)c(F)c1
InChIInChI=1S/C26H32ClF2N3O/c1-4-6-7-8-30-17-12-19(28)23(20(29)13-17)25-15(3)9-22-26(32-25)24(27)21(31-22)11-16-10-18(5-2)33-14-16/h9,12-13,16,18,30-31H,4-8,10-11,14H2,1-3H3
InChIKeyVIVSVNHKRVXWOU-UHFFFAOYSA-N
XLogP7.43
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline?
The IUPAC name of 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline (CID 130181638) is 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline.
What is the SMILES notation for 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline?
The canonical SMILES for 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline is CCCCCNc1cc(F)c(-c2nc3c(Cl)c(CC4COC(CC)C4)[nH]c3cc2C)c(F)c1.
What is the InChIKey of 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline?
The InChIKey is VIVSVNHKRVXWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF2N3O/c1-4-6-7-8-30-17-12-19(28)23(20(29)13-17)25-15(3)9-22-26(32-25)24(27)21(31-22)11-16-10-18(5-2)33-14-16/h9,12-13,16,18,30-31H,4-8,10-11,14H2,1-3H3.
What are the key properties of 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline?
4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline has a molecular weight of 476.01 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-[(5-ethyloxolan-3-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluoro-N-pentylaniline is sourced from PubChem (CID 130181638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).