1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone

C20H20ClN9O — CID 67743253

IUPAC1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3nn[nH]n3)c(-c3c[nH]c4ncc(Cl)cc34)n2)C[C@@H]1C
InChIInChI=1S/C20H20ClN9O/c1-11-10-29(5-6-30(11)12(2)31)17-4-3-14(20-25-27-28-26-20)18(24-17)16-9-23-19-15(16)7-13(21)8-22-19/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,22,23)(H,25,26,27,28)/t11-/m0/s1
InChIKeyZJPRNIKTMNDJDC-NSHDSACASA-N
MW437.90 g/mol
LogP2.52
Rot. Bonds3

About 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone

1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 67743253) has the molecular formula C20H20ClN9O and a molecular weight of 437.90 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID67743253
Molecular FormulaC20H20ClN9O
Molecular Weight437.90 g/mol
Exact Mass437.15
IUPAC Name1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3nn[nH]n3)c(-c3c[nH]c4ncc(Cl)cc34)n2)C[C@@H]1C
InChIInChI=1S/C20H20ClN9O/c1-11-10-29(5-6-30(11)12(2)31)17-4-3-14(20-25-27-28-26-20)18(24-17)16-9-23-19-15(16)7-13(21)8-22-19/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,22,23)(H,25,26,27,28)/t11-/m0/s1
InChIKeyZJPRNIKTMNDJDC-NSHDSACASA-N
XLogP2.52
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-chloroprop-2-enamide;molecular hydrogen
CID 158106487
N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
CID 158245661
1-[(2S,6R)-2,6-dimethyl-4-[6-[5-(2-methylprop-2-enoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;molecular hydrogen
CID 159059218
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593
(2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 54579563
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 59422414
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59422315
1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
CID 158917556
1-[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(1-hydroxyethoxy)ethanone
CID 126687049
(3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 88864673
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 161445048
5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one
CID 155777191

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone (CID 67743253) is 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3nn[nH]n3)c(-c3c[nH]c4ncc(Cl)cc34)n2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is ZJPRNIKTMNDJDC-NSHDSACASA-N. The full InChI is InChI=1S/C20H20ClN9O/c1-11-10-29(5-6-30(11)12(2)31)17-4-3-14(20-25-27-28-26-20)18(24-17)16-9-23-19-15(16)7-13(21)8-22-19/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,22,23)(H,25,26,27,28)/t11-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone?
1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 437.90 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 67743253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).