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

C22H22ClFN4O — CID 54673252

IUPAC3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3C)cc12
InChIInChI=1S/C22H22ClFN4O/c1-11(19-18(29-5)7-6-17(24)21(19)23)16-10-26-22-15(16)8-14(9-25-22)20-12(2)27-28(4)13(20)3/h6-11H,1-5H3,(H,25,26)/t11-/m0/s1
InChIKeyPGKVFTFWQPDHKX-NSHDSACASA-N
MW412.90 g/mol
LogP5.53
Rot. Bonds4

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

3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54673252) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID54673252
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3C)cc12
InChIInChI=1S/C22H22ClFN4O/c1-11(19-18(29-5)7-6-17(24)21(19)23)16-10-26-22-15(16)8-14(9-25-22)20-12(2)27-28(4)13(20)3/h6-11H,1-5H3,(H,25,26)/t11-/m0/s1
InChIKeyPGKVFTFWQPDHKX-NSHDSACASA-N
XLogP5.53
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

N-(2-chloro-4-methoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 68291028
2-(2-chloro-6-fluorophenyl)-5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 75202944
3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 146274585
4-(1-methylpyrazol-4-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390855
2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 118729988
3-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 166626239
6-(4-Chlorophenyl)-3-(2-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 989277
5-[5-(2-Chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-4-(3-fluoroazetidin-1-yl)-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181886
5-(5-fluoro-2-methoxyphenyl)-4-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 89629903
5-(2-methoxyphenyl)-4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89629904
4-[(3S)-3-fluoropyrrolidin-1-yl]-5-(2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89914342
4-[5-(2-chloro-3-fluoro-6-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 89914626

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 54673252) is 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3C)cc12.
What is the InChIKey of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PGKVFTFWQPDHKX-NSHDSACASA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-11(19-18(29-5)7-6-17(24)21(19)23)16-10-26-22-15(16)8-14(9-25-22)20-12(2)27-28(4)13(20)3/h6-11H,1-5H3,(H,25,26)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 412.90 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54673252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).