1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol

C26H28ClF3N6O — CID 155401042

About 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol

1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol (PubChem CID 155401042) has the molecular formula C26H28ClF3N6O and a molecular weight of 533.00 g/mol. Its IUPAC name is 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol
• PubChem CID: 155401042
• Molecular Formula: C26H28ClF3N6O
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.20
• IUPAC Name: 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol
• SMILES: Cc1cnc2c(c1)[C@@H](N)C1(CCN(c3nc(C)c(-c4ccnc(C(F)(F)F)c4Cl)nc3C(C)O)CC1)C2
• InChI: InChI=1S/C26H28ClF3N6O/c1-13-10-17-18(33-12-13)11-25(22(17)31)5-8-36(9-6-25)24-21(15(3)37)35-20(14(2)34-24)16-4-7-32-23(19(16)27)26(28,29)30/h4,7,10,12,15,22,37H,5-6,8-9,11,31H2,1-3H3/t15?,22-/m1/s1
• InChIKey: XSWVSAOOMNBVAL-ZZAPORBBSA-N
• XLogP: 5.12
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol?

The IUPAC name of 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol (CID 155401042) is 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol.

What is the SMILES notation for 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol?

The canonical SMILES for 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol is Cc1cnc2c(c1)[C@@H](N)C1(CCN(c3nc(C)c(-c4ccnc(C(F)(F)F)c4Cl)nc3C(C)O)CC1)C2.

What is the InChIKey of 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol?

The InChIKey is XSWVSAOOMNBVAL-ZZAPORBBSA-N. The full InChI is InChI=1S/C26H28ClF3N6O/c1-13-10-17-18(33-12-13)11-25(22(17)31)5-8-36(9-6-25)24-21(15(3)37)35-20(14(2)34-24)16-4-7-32-23(19(16)27)26(28,29)30/h4,7,10,12,15,22,37H,5-6,8-9,11,31H2,1-3H3/t15?,22-/m1/s1.

What are the key properties of 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol?

1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol has a molecular weight of 533.00 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5S)-5-amino-3-methylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-5-methylpyrazin-2-yl]ethanol is sourced from PubChem (CID 155401042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).