(NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine

C80H85Cl3F5N17O5 — CID 172962328

About (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine

(NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine (PubChem CID 172962328) has the molecular formula C80H85Cl3F5N17O5 and a molecular weight of 1566.02 g/mol. Its IUPAC name is (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

• Compound Name: (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine
• PubChem CID: 172962328
• Molecular Formula: C80H85Cl3F5N17O5
• Molecular Weight: 1566.02 g/mol
• Exact Mass: 1563.59
• IUPAC Name: (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine
• SMILES: C/C(=N\O)c1ccc(-c2c(F)c(Cl)cc([C@H](C)c3nc(C)c4c(N)nccn34)c2OC(C)C)cn1.Cc1c(Cl)cc([C@H](C)c2nc(C)c3c(N)nccn23)c(OC(C)C)c1-c1ccc(C(F)(F)F)nc1.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(C)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C30H34ClFN6O2.C25H25ClF3N5O.C25H26ClFN6O2/c1-16(2)40-27-21(18(4)29-36-19(5)26-28(33)34-10-13-38(26)29)14-22(31)25(32)24(27)20-6-7-23(35-15-20)30(39)37-11-8-17(3)9-12-37;1-12(2)35-22-17(13(3)24-33-15(5)21-23(30)31-8-9-34(21)24)10-18(26)14(4)20(22)16-6-7-19(32-11-16)25(27,28)29;1-12(2)35-23-17(13(3)25-31-15(5)22-24(28)29-8-9-33(22)25)10-18(26)21(27)20(23)16-6-7-19(30-11-16)14(4)32-34/h6-7,10,13-18H,8-9,11-12H2,1-5H3,(H2,33,34);6-13H,1-5H3,(H2,30,31);6-13,34H,1-5H3,(H2,28,29)/b;;32-14+/t18-;2*13-/m000/s1
• InChIKey: JNVVFWPHGPDIHA-HBGLNVBHSA-N
• XLogP: 18.50
• TPSA: 287.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.02
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?

The IUPAC name of (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine (CID 172962328) is (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine.

What is the SMILES notation for (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?

The canonical SMILES for (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine is C/C(=N\O)c1ccc(-c2c(F)c(Cl)cc([C@H](C)c3nc(C)c4c(N)nccn34)c2OC(C)C)cn1.Cc1c(Cl)cc([C@H](C)c2nc(C)c3c(N)nccn23)c(OC(C)C)c1-c1ccc(C(F)(F)F)nc1.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(C)CC4)nc3)c2OC(C)C)n2ccnc(N)c12.

What is the InChIKey of (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?

The InChIKey is JNVVFWPHGPDIHA-HBGLNVBHSA-N. The full InChI is InChI=1S/C30H34ClFN6O2.C25H25ClF3N5O.C25H26ClFN6O2/c1-16(2)40-27-21(18(4)29-36-19(5)26-28(33)34-10-13-38(26)29)14-22(31)25(32)24(27)20-6-7-23(35-15-20)30(39)37-11-8-17(3)9-12-37;1-12(2)35-22-17(13(3)24-33-15(5)21-23(30)31-8-9-34(21)24)10-18(26)14(4)20(22)16-6-7-19(32-11-16)25(27,28)29;1-12(2)35-23-17(13(3)25-31-15(5)22-24(28)29-8-9-33(22)25)10-18(26)21(27)20(23)16-6-7-19(30-11-16)14(4)32-34/h6-7,10,13-18H,8-9,11-12H2,1-5H3,(H2,33,34);6-13H,1-5H3,(H2,30,31);6-13,34H,1-5H3,(H2,28,29)/b;;32-14+/t18-;2*13-/m000/s1.

What are the key properties of (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?

(NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine has a molecular weight of 1566.02 g/mol, XLogP of 18.50, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethylidene]hydroxylamine;[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;3-[(1S)-1-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 172962328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).