2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium

C67H61F7N17O3+ — CID 171515636

IUPAC2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium
SMILESCc1cc(-c2nncn2C)c(-c2cc(NC3(CC#[N+]n4cnnc4-c4ccncc4-c4cc(NC5(CC#N)CC5)nc(N5Cc6c(cc(COCC7(F)CCC7)cc6C(F)(F)F)C5=O)c4)CC3)nc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)cn1
InChIInChI=1S/C67H61F7N17O3/c1-39-20-45(58-85-78-37-87(58)2)49(30-77-39)43-26-55(82-57(28-43)89-32-50-46(60(89)92)21-40(23-52(50)66(69,70)71)31-88-19-15-62(35-88)7-8-62)84-65(11-12-65)14-18-80-91-38-79-86-59(91)44-4-17-76-29-48(44)42-25-54(83-64(9-10-64)13-16-75)81-56(27-42)90-33-51-47(61(90)93)22-41(24-53(51)67(72,73)74)34-94-36-63(68)5-3-6-63/h4,17,20-30,37-38H,3,5-15,19,31-36H2,1-2H3,(H,81,83)(H,82,84)/q+1
InChIKeyCNGBWEOQQHTYIH-UHFFFAOYSA-N
MW1285.33 g/mol
LogP12.71
Rot. Bonds18

About 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium

2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium (PubChem CID 171515636) has the molecular formula C67H61F7N17O3+ and a molecular weight of 1285.33 g/mol. Its IUPAC name is 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium.

Molecular Properties

Compound Name2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium
PubChem CID171515636
Molecular FormulaC67H61F7N17O3+
Molecular Weight1285.33 g/mol
Exact Mass1284.50
IUPAC Name2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium
SMILESCc1cc(-c2nncn2C)c(-c2cc(NC3(CC#[N+]n4cnnc4-c4ccncc4-c4cc(NC5(CC#N)CC5)nc(N5Cc6c(cc(COCC7(F)CCC7)cc6C(F)(F)F)C5=O)c4)CC3)nc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)cn1
InChIInChI=1S/C67H61F7N17O3/c1-39-20-45(58-85-78-37-87(58)2)49(30-77-39)43-26-55(82-57(28-43)89-32-50-46(60(89)92)21-40(23-52(50)66(69,70)71)31-88-19-15-62(35-88)7-8-62)84-65(11-12-65)14-18-80-91-38-79-86-59(91)44-4-17-76-29-48(44)42-25-54(83-64(9-10-64)13-16-75)81-56(27-42)90-33-51-47(61(90)93)22-41(24-53(51)67(72,73)74)34-94-36-63(68)5-3-6-63/h4,17,20-30,37-38H,3,5-15,19,31-36H2,1-2H3,(H,81,83)(H,82,84)/q+1
InChIKeyCNGBWEOQQHTYIH-UHFFFAOYSA-N
XLogP12.71
TPSA218.28 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.33
LogP ≤ 512.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium?
The IUPAC name of 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium (CID 171515636) is 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium.
What is the SMILES notation for 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium?
The canonical SMILES for 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium is Cc1cc(-c2nncn2C)c(-c2cc(NC3(CC#[N+]n4cnnc4-c4ccncc4-c4cc(NC5(CC#N)CC5)nc(N5Cc6c(cc(COCC7(F)CCC7)cc6C(F)(F)F)C5=O)c4)CC3)nc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)cn1.
What is the InChIKey of 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium?
The InChIKey is CNGBWEOQQHTYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61F7N17O3/c1-39-20-45(58-85-78-37-87(58)2)49(30-77-39)43-26-55(82-57(28-43)89-32-50-46(60(89)92)21-40(23-52(50)66(69,70)71)31-88-19-15-62(35-88)7-8-62)84-65(11-12-65)14-18-80-91-38-79-86-59(91)44-4-17-76-29-48(44)42-25-54(83-64(9-10-64)13-16-75)81-56(27-42)90-33-51-47(61(90)93)22-41(24-53(51)67(72,73)74)34-94-36-63(68)5-3-6-63/h4,17,20-30,37-38H,3,5-15,19,31-36H2,1-2H3,(H,81,83)(H,82,84)/q+1.
What are the key properties of 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium?
2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium has a molecular weight of 1285.33 g/mol, XLogP of 12.71, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[6-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[3-[3-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-pyridinyl]-1,2,4-triazol-4-yl]acetonitrilium is sourced from PubChem (CID 171515636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).