tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C26H34ClN7O5S — CID 169099787

IUPACtert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)c2ccnn2c1S(=O)(=O)c1ccnc(N)c1Cl
InChIInChI=1S/C26H34ClN7O5S/c1-15-23(40(36,37)18-7-10-29-21(28)19(18)27)34-17(6-11-30-34)22(31-15)33-12-8-26(9-13-33)14-38-16(2)20(26)32-24(35)39-25(3,4)5/h6-7,10-11,16,20H,8-9,12-14H2,1-5H3,(H2,28,29)(H,32,35)/t16-,20+/m0/s1
InChIKeyFLPUWCGMTGHDJV-OXJNMPFZSA-N
MW592.12 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 169099787) has the molecular formula C26H34ClN7O5S and a molecular weight of 592.12 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID169099787
Molecular FormulaC26H34ClN7O5S
Molecular Weight592.12 g/mol
Exact Mass591.20
IUPAC Nametert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)c2ccnn2c1S(=O)(=O)c1ccnc(N)c1Cl
InChIInChI=1S/C26H34ClN7O5S/c1-15-23(40(36,37)18-7-10-29-21(28)19(18)27)34-17(6-11-30-34)22(31-15)33-12-8-26(9-13-33)14-38-16(2)20(26)32-24(35)39-25(3,4)5/h6-7,10-11,16,20H,8-9,12-14H2,1-5H3,(H2,28,29)(H,32,35)/t16-,20+/m0/s1
InChIKeyFLPUWCGMTGHDJV-OXJNMPFZSA-N
XLogP3.40
TPSA154.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166465289
6-bromo-5-methyl-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 169081935
CID 163566363
CID 163566363
tert-butyl N-[(3S,4S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 135257193
tert-butyl N-[(3S,4S)-8-[5-[[3-chloro-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166915288
potassium;2-amino-3-chloropyridine-4-thiolate;[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-4-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]methanol;ethyl 7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-4-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrazine-2-carboxylate;ethyl 7-bromo-6-methyl-4-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrazine-2-carboxylate;methane
CID 160653210
(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 153313134
8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135242043
tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 170088376
tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 155089561
tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
CID 169080176
(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]furo[3,2-c]pyridin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 169099810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 169099787) is tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)c2ccnn2c1S(=O)(=O)c1ccnc(N)c1Cl.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is FLPUWCGMTGHDJV-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H34ClN7O5S/c1-15-23(40(36,37)18-7-10-29-21(28)19(18)27)34-17(6-11-30-34)22(31-15)33-12-8-26(9-13-33)14-38-16(2)20(26)32-24(35)39-25(3,4)5/h6-7,10-11,16,20H,8-9,12-14H2,1-5H3,(H2,28,29)(H,32,35)/t16-,20+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 592.12 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 169099787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).