(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C22H22ClFN6S — CID 148566359

About (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 148566359) has the molecular formula C22H22ClFN6S and a molecular weight of 456.98 g/mol. Its IUPAC name is (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 148566359
• Molecular Formula: C22H22ClFN6S
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.13
• IUPAC Name: (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3c(F)cccc3[C@H]4N)cn2)c1Cl
• InChI: InChI=1S/C22H22ClFN6S/c23-19-16(4-7-27-21(19)26)31-18-12-28-17(11-29-18)30-8-5-22(6-9-30)10-14-13(20(22)25)2-1-3-15(14)24/h1-4,7,11-12,20H,5-6,8-10,25H2,(H2,26,27)/t20-/m1/s1
• InChIKey: MVZSBWDCWQMBBQ-HXUWFJFHSA-N
• XLogP: 4.24
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 148566359) is (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3c(F)cccc3[C@H]4N)cn2)c1Cl.

What is the InChIKey of (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is MVZSBWDCWQMBBQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClFN6S/c23-19-16(4-7-27-21(19)26)31-18-12-28-17(11-29-18)30-8-5-22(6-9-30)10-14-13(20(22)25)2-1-3-15(14)24/h1-4,7,11-12,20H,5-6,8-10,25H2,(H2,26,27)/t20-/m1/s1.

What are the key properties of (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 456.98 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 148566359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).