[1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol

C20H29ClN4O3S — CID 170742046

IUPAC[1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol
SMILESCCS(=O)(=O)C[C@H]1CCN(c2nn(CC3(CO)CCCC3)c3cc(Cl)ncc23)C1
InChIInChI=1S/C20H29ClN4O3S/c1-2-29(27,28)12-15-5-8-24(11-15)19-16-10-22-18(21)9-17(16)25(23-19)13-20(14-26)6-3-4-7-20/h9-10,15,26H,2-8,11-14H2,1H3/t15-/m0/s1
InChIKeyLDVFIRNFNWUIHR-HNNXBMFYSA-N
MW441.00 g/mol
LogP2.90
Rot. Bonds7

About [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol

[1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol (PubChem CID 170742046) has the molecular formula C20H29ClN4O3S and a molecular weight of 441.00 g/mol. Its IUPAC name is [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol
PubChem CID170742046
Molecular FormulaC20H29ClN4O3S
Molecular Weight441.00 g/mol
Exact Mass440.16
IUPAC Name[1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol
SMILESCCS(=O)(=O)C[C@H]1CCN(c2nn(CC3(CO)CCCC3)c3cc(Cl)ncc23)C1
InChIInChI=1S/C20H29ClN4O3S/c1-2-29(27,28)12-15-5-8-24(11-15)19-16-10-22-18(21)9-17(16)25(23-19)13-20(14-26)6-3-4-7-20/h9-10,15,26H,2-8,11-14H2,1H3/t15-/m0/s1
InChIKeyLDVFIRNFNWUIHR-HNNXBMFYSA-N
XLogP2.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[3-(ethylsulfonylmethyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-c]pyridine
CID 175991248
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427251
(3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
CID 156550504
1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate
CID 131749530
5-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43590552
[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]methanol
CID 122509924
5-chloro-6-[3-(diethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 63537204
5-chloro-6-(4-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 55049889
cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate
CID 170577306
N-ethyl-3-[(3R)-3-ethylpyrrolidin-1-yl]-1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
CID 163972009
3-bromo-6-chloro-1-(4-methylcyclohexyl)pyrazolo[4,3-c]pyridine
CID 163492899

Frequently Asked Questions

What is the IUPAC name of [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol?
The IUPAC name of [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol (CID 170742046) is [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol.
What is the SMILES notation for [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol?
The canonical SMILES for [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol is CCS(=O)(=O)C[C@H]1CCN(c2nn(CC3(CO)CCCC3)c3cc(Cl)ncc23)C1.
What is the InChIKey of [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol?
The InChIKey is LDVFIRNFNWUIHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29ClN4O3S/c1-2-29(27,28)12-15-5-8-24(11-15)19-16-10-22-18(21)9-17(16)25(23-19)13-20(14-26)6-3-4-7-20/h9-10,15,26H,2-8,11-14H2,1H3/t15-/m0/s1.
What are the key properties of [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol?
[1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol has a molecular weight of 441.00 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-chloro-3-[(3S)-3-(ethylsulfonylmethyl)pyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopentyl]methanol is sourced from PubChem (CID 170742046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).