4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide

C22H21ClFN5O2 — CID 54674989

IUPAC4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3C(N)=O)cc12
InChIInChI=1S/C22H21ClFN5O2/c1-10(17-16(31-4)6-5-15(24)19(17)23)14-9-27-22-13(14)7-12(8-26-22)18-11(2)28-29(3)20(18)21(25)30/h5-10H,1-4H3,(H2,25,30)(H,26,27)/t10-/m0/s1
InChIKeyWHPOPSSNLTWKTG-JTQLQIEISA-N
MW441.89 g/mol
LogP4.32
Rot. Bonds5

About 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide

4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 54674989) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID54674989
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3C(N)=O)cc12
InChIInChI=1S/C22H21ClFN5O2/c1-10(17-16(31-4)6-5-15(24)19(17)23)14-9-27-22-13(14)7-12(8-26-22)18-11(2)28-29(3)20(18)21(25)30/h5-10H,1-4H3,(H2,25,30)(H,26,27)/t10-/m0/s1
InChIKeyWHPOPSSNLTWKTG-JTQLQIEISA-N
XLogP4.32
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide 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-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide (CID 54674989) is 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3C(N)=O)cc12.
What is the InChIKey of 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is WHPOPSSNLTWKTG-JTQLQIEISA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-10(17-16(31-4)6-5-15(24)19(17)23)14-9-27-22-13(14)7-12(8-26-22)18-11(2)28-29(3)20(18)21(25)30/h5-10H,1-4H3,(H2,25,30)(H,26,27)/t10-/m0/s1.
What are the key properties of 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide?
4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 54674989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).