N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide

C27H31ClN6O2S — CID 166932670

About N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide

N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 166932670) has the molecular formula C27H31ClN6O2S and a molecular weight of 539.11 g/mol. Its IUPAC name is N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
• PubChem CID: 166932670
• Molecular Formula: C27H31ClN6O2S
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
• SMILES: C[C@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc6n(n5)CCCC6)c4Cl)cn3)CC2)CO1
• InChI: InChI=1S/C27H31ClN6O2S/c1-18-14-27(17-36-18)8-11-33(12-9-27)23-15-30-24(16-29-23)37-22-7-4-6-20(25(22)28)31-26(35)21-13-19-5-2-3-10-34(19)32-21/h4,6-7,13,15-16,18H,2-3,5,8-12,14,17H2,1H3,(H,31,35)/t18-/m0/s1
• InChIKey: NRGCKAXTJDWSAN-SFHVURJKSA-N
• XLogP: 5.46
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide (CID 166932670) is N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide is C[C@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc6n(n5)CCCC6)c4Cl)cn3)CC2)CO1.

What is the InChIKey of N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide?

The InChIKey is NRGCKAXTJDWSAN-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31ClN6O2S/c1-18-14-27(17-36-18)8-11-33(12-9-27)23-15-30-24(16-29-23)37-22-7-4-6-20(25(22)28)31-26(35)21-13-19-5-2-3-10-34(19)32-21/h4,6-7,13,15-16,18H,2-3,5,8-12,14,17H2,1H3,(H,31,35)/t18-/m0/s1.

What are the key properties of N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide?

N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 539.11 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 166932670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).