1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C23H28ClN7OS — CID 171782711

IUPAC1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@H](N)C1
InChIInChI=1S/C23H28ClN7OS/c1-15(32)31-10-7-23(19(25)14-31)5-8-30(9-6-23)20-11-27-21(12-26-20)33-18-4-3-17-16(22(18)24)13-29(2)28-17/h3-4,11-13,19H,5-10,14,25H2,1-2H3/t19-/m1/s1
InChIKeyLHHHVQRUQKNSKB-LJQANCHMSA-N
MW486.05 g/mol
LogP3.33
Rot. Bonds3

About 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 171782711) has the molecular formula C23H28ClN7OS and a molecular weight of 486.05 g/mol. Its IUPAC name is 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID171782711
Molecular FormulaC23H28ClN7OS
Molecular Weight486.05 g/mol
Exact Mass485.18
IUPAC Name1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@H](N)C1
InChIInChI=1S/C23H28ClN7OS/c1-15(32)31-10-7-23(19(25)14-31)5-8-30(9-6-23)20-11-27-21(12-26-20)33-18-4-3-17-16(22(18)24)13-29(2)28-17/h3-4,11-13,19H,5-10,14,25H2,1-2H3/t19-/m1/s1
InChIKeyLHHHVQRUQKNSKB-LJQANCHMSA-N
XLogP3.33
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.05
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone with MolForge

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Related Compounds

[(1S,6R,7R)-3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164860399
1-[5-(4-Chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-amine
CID 166465075
(3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166465094
tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 166465185
(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166465240
(5S)-1-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydro-2H-cyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 169731297
(4S)-1'-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
CID 171471226
4-Chloro-2-methyl-5-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylindazole
CID 171483712
tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 171722785
tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
CID 171782702
tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate
CID 171782709
tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
CID 171782714

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 171782711) is 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is CC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@H](N)C1.
What is the InChIKey of 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is LHHHVQRUQKNSKB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28ClN7OS/c1-15(32)31-10-7-23(19(25)14-31)5-8-30(9-6-23)20-11-27-21(12-26-20)33-18-4-3-17-16(22(18)24)13-29(2)28-17/h3-4,11-13,19H,5-10,14,25H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 486.05 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 171782711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).