3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine

C17H22ClF2N3 — CID 166075582

IUPAC3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine
SMILESCc1[nH]c2c(N3CCC[C@@H](C)C3)c(C)c(C(C)(F)F)nc2c1Cl
InChIInChI=1S/C17H22ClF2N3/c1-9-6-5-7-23(8-9)15-10(2)16(17(4,19)20)22-13-12(18)11(3)21-14(13)15/h9,21H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyQXVJRKWDIZTXKH-SECBINFHSA-N
MW341.83 g/mol
LogP5.18
Rot. Bonds2

About 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine

3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 166075582) has the molecular formula C17H22ClF2N3 and a molecular weight of 341.83 g/mol. Its IUPAC name is 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID166075582
Molecular FormulaC17H22ClF2N3
Molecular Weight341.83 g/mol
Exact Mass341.15
IUPAC Name3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine
SMILESCc1[nH]c2c(N3CCC[C@@H](C)C3)c(C)c(C(C)(F)F)nc2c1Cl
InChIInChI=1S/C17H22ClF2N3/c1-9-6-5-7-23(8-9)15-10(2)16(17(4,19)20)22-13-12(18)11(3)21-14(13)15/h9,21H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyQXVJRKWDIZTXKH-SECBINFHSA-N
XLogP5.18
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.83
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine
CID 166075690
2-chloro-6-(3-methylpiperidin-1-yl)pyrazine
CID 53409115
2,5-dichloro-4-(3-methylpiperidin-1-yl)pyrimidine
CID 79633490
7-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-3-chloro-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 166075612
7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane
CID 176951731
4-tert-butyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62765777
2-[(3S)-3-methylpiperidin-1-yl]-1H-benzimidazole
CID 94217972
2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 133365893
6-methyl-4-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 91960994
7,8-dimethyl-6-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133367639
1-[3-chloro-6-cyano-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-7-yl]-N-(2-methoxyethyl)-4-methylpiperidine-4-carboxamide
CID 166075670
2-chloro-6-(3-methylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 43166580

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine (CID 166075582) is 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine is Cc1[nH]c2c(N3CCC[C@@H](C)C3)c(C)c(C(C)(F)F)nc2c1Cl.
What is the InChIKey of 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is QXVJRKWDIZTXKH-SECBINFHSA-N. The full InChI is InChI=1S/C17H22ClF2N3/c1-9-6-5-7-23(8-9)15-10(2)16(17(4,19)20)22-13-12(18)11(3)21-14(13)15/h9,21H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine?
3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 341.83 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1,1-difluoroethyl)-2,6-dimethyl-7-[(3R)-3-methylpiperidin-1-yl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 166075582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).