tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one

C97H110ClF3N18O13 — CID 158387674

About tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one

tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one (PubChem CID 158387674) has the molecular formula C97H110ClF3N18O13 and a molecular weight of 1828.51 g/mol. Its IUPAC name is tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 158387674
• Molecular Formula: C97H110ClF3N18O13
• Molecular Weight: 1828.51 g/mol
• Exact Mass: 1826.81
• IUPAC Name: tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
• SMILES: CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Cl)c2C1=O.COCC1(c2ccc(N)nc2CN(C)C)CCOC1.COCC1(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CN(C)C)CCOC1.COCC1(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc2CN(C)C)CCOC1
• InChI: InChI=1S/C34H39FN6O5.C29H31FN6O3.C20H17ClFN3O3.C14H23N3O2/c1-33(2,3)46-32(43)41-17-23-22(27-16-36-29-15-21(35)11-13-40(27)29)7-9-25(30(23)31(41)42)37-28-10-8-24(26(38-28)18-39(4)5)34(19-44-6)12-14-45-20-34;1-35(2)15-23-21(29(16-38-3)9-11-39-17-29)5-7-25(34-23)33-22-6-4-19(20-13-32-28(37)27(20)22)24-14-31-26-12-18(30)8-10-36(24)26;1-20(2,3)28-19(27)25-10-13-12(4-5-14(21)17(13)18(25)26)15-9-23-16-8-11(22)6-7-24(15)16;1-17(2)8-12-11(4-5-13(15)16-12)14(9-18-3)6-7-19-10-14/h7-11,13,15-16H,12,14,17-20H2,1-6H3,(H,37,38);4-8,10,12,14H,9,11,13,15-17H2,1-3H3,(H,32,37)(H,33,34);4-9H,10H2,1-3H3;4-5H,6-10H2,1-3H3,(H2,15,16)
• InChIKey: GWOFMKNDDZAQTR-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 328.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.51
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one (CID 158387674) is tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one is CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Cl)c2C1=O.COCC1(c2ccc(N)nc2CN(C)C)CCOC1.COCC1(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CN(C)C)CCOC1.COCC1(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc2CN(C)C)CCOC1.

What is the InChIKey of tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is GWOFMKNDDZAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O5.C29H31FN6O3.C20H17ClFN3O3.C14H23N3O2/c1-33(2,3)46-32(43)41-17-23-22(27-16-36-29-15-21(35)11-13-40(27)29)7-9-25(30(23)31(41)42)37-28-10-8-24(26(38-28)18-39(4)5)34(19-44-6)12-14-45-20-34;1-35(2)15-23-21(29(16-38-3)9-11-39-17-29)5-7-25(34-23)33-22-6-4-19(20-13-32-28(37)27(20)22)24-14-31-26-12-18(30)8-10-36(24)26;1-20(2,3)28-19(27)25-10-13-12(4-5-14(21)17(13)18(25)26)15-9-23-16-8-11(22)6-7-24(15)16;1-17(2)8-12-11(4-5-13(15)16-12)14(9-18-3)6-7-19-10-14/h7-11,13,15-16H,12,14,17-20H2,1-6H3,(H,37,38);4-8,10,12,14H,9,11,13,15-17H2,1-3H3,(H,32,37)(H,33,34);4-9H,10H2,1-3H3;4-5H,6-10H2,1-3H3,(H2,15,16).

What are the key properties of tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 1828.51 g/mol, XLogP of 15.14, 22 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[3-(methoxymethyl)oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 158387674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).