N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium

C69H71F2N18O2+ — CID 171515725

About N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium

N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium (PubChem CID 171515725) has the molecular formula C69H71F2N18O2+ and a molecular weight of 1222.45 g/mol. Its IUPAC name is N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium.

Molecular Properties

• Compound Name: N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium
• PubChem CID: 171515725
• Molecular Formula: C69H71F2N18O2+
• Molecular Weight: 1222.45 g/mol
• Exact Mass: 1221.60
• IUPAC Name: N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium
• SMILES: Cc1cc(-c2cc(NC3(CC#[N+]Cn4cnnc4-c4cnc(C)cc4-c4cc(NC5(CC#N)CC5)nc(N5Cc6c(F)cc(CN7CCC8(CCC8)C7)cc6C5=O)c4)CC3)nc(N3Cc4c(F)cc(CN5CCC[C@H](C)C5)cc4C3=O)c2)c(-c2nncn2C)cn1
• InChI: InChI=1S/C69H71F2N18O2/c1-42-7-5-19-85(33-42)34-45-23-51-55(57(70)25-45)36-88(65(51)90)61-29-47(49-21-43(2)74-31-53(49)63-82-76-40-84(63)4)27-60(79-61)81-69(12-13-69)15-18-73-39-87-41-77-83-64(87)54-32-75-44(3)22-50(54)48-28-59(80-68(10-11-68)14-17-72)78-62(30-48)89-37-56-52(66(89)91)24-46(26-58(56)71)35-86-20-16-67(38-86)8-6-9-67/h21-32,40-42H,5-16,19-20,33-39H2,1-4H3,(H,78,80)(H,79,81)/q+1/t42-/m0/s1
• InChIKey: RNUBBYDMPWICOH-WBCKFURZSA-N
• XLogP: 11.66
• TPSA: 212.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.45
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

The IUPAC name of N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium (CID 171515725) is N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium.

What is the SMILES notation for N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

The canonical SMILES for N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium is Cc1cc(-c2cc(NC3(CC#[N+]Cn4cnnc4-c4cnc(C)cc4-c4cc(NC5(CC#N)CC5)nc(N5Cc6c(F)cc(CN7CCC8(CCC8)C7)cc6C5=O)c4)CC3)nc(N3Cc4c(F)cc(CN5CCC[C@H](C)C5)cc4C3=O)c2)c(-c2nncn2C)cn1.

What is the InChIKey of N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

The InChIKey is RNUBBYDMPWICOH-WBCKFURZSA-N. The full InChI is InChI=1S/C69H71F2N18O2/c1-42-7-5-19-85(33-42)34-45-23-51-55(57(70)25-45)36-88(65(51)90)61-29-47(49-21-43(2)74-31-53(49)63-82-76-40-84(63)4)27-60(79-61)81-69(12-13-69)15-18-73-39-87-41-77-83-64(87)54-32-75-44(3)22-50(54)48-28-59(80-68(10-11-68)14-17-72)78-62(30-48)89-37-56-52(66(89)91)24-46(26-58(56)71)35-86-20-16-67(38-86)8-6-9-67/h21-32,40-42H,5-16,19-20,33-39H2,1-4H3,(H,78,80)(H,79,81)/q+1/t42-/m0/s1.

What are the key properties of N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium has a molecular weight of 1222.45 g/mol, XLogP of 11.66, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]amino]-4-pyridinyl]-6-methyl-3-pyridinyl]-1,2,4-triazol-4-yl]methyl]-2-[1-[[6-[7-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium is sourced from PubChem (CID 171515725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).