N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide

C24H31BrN6O2S — CID 168944090

IUPACN-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc2c(cn1)CC1(CCN(c3nc(C)c(Br)n4nccc34)CC1)[C@@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C24H31BrN6O2S/c1-15-21(25)31-18(6-9-27-31)22(28-15)30-10-7-24(8-11-30)13-16-14-26-19(33-5)12-17(16)20(24)29-34(32)23(2,3)4/h6,9,12,14,20,29H,7-8,10-11,13H2,1-5H3/t20-,34?/m1/s1
InChIKeyORNGBVFALPDXRL-DKVUXROGSA-N
MW547.52 g/mol
LogP4.14
Rot. Bonds4

About N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide

N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide (PubChem CID 168944090) has the molecular formula C24H31BrN6O2S and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
PubChem CID168944090
Molecular FormulaC24H31BrN6O2S
Molecular Weight547.52 g/mol
Exact Mass546.14
IUPAC NameN-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc2c(cn1)CC1(CCN(c3nc(C)c(Br)n4nccc34)CC1)[C@@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C24H31BrN6O2S/c1-15-21(25)31-18(6-9-27-31)22(28-15)30-10-7-24(8-11-30)13-16-14-26-19(33-5)12-17(16)20(24)29-34(32)23(2,3)4/h6,9,12,14,20,29H,7-8,10-11,13H2,1-5H3/t20-,34?/m1/s1
InChIKeyORNGBVFALPDXRL-DKVUXROGSA-N
XLogP4.14
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide (CID 168944090) is N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide is COc1cc2c(cn1)CC1(CCN(c3nc(C)c(Br)n4nccc34)CC1)[C@@H]2NS(=O)C(C)(C)C.
What is the InChIKey of N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is ORNGBVFALPDXRL-DKVUXROGSA-N. The full InChI is InChI=1S/C24H31BrN6O2S/c1-15-21(25)31-18(6-9-27-31)22(28-15)30-10-7-24(8-11-30)13-16-14-26-19(33-5)12-17(16)20(24)29-34(32)23(2,3)4/h6,9,12,14,20,29H,7-8,10-11,13H2,1-5H3/t20-,34?/m1/s1.
What are the key properties of N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide?
N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 547.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 168944090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).