4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C82H113F3N18O7S — CID 158306634

About 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 158306634) has the molecular formula C82H113F3N18O7S and a molecular weight of 1551.99 g/mol. Its IUPAC name is 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 158306634
• Molecular Formula: C82H113F3N18O7S
• Molecular Weight: 1551.99 g/mol
• Exact Mass: 1550.87
• IUPAC Name: 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCC5(CCC5)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(S(=O)(=O)C5CC5)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@H]4CC[C@@H](C3)N4CC(F)(F)F)cc(C3CCC(C)CC3)n2n1
• InChI: InChI=1S/C28H39N7O4S.C28H38N6O2.C26H36F3N5O/c1-19(18-39-2)31-28-30-17-26-24(16-25(35(26)32-28)20-3-5-22(36)6-4-20)21-9-10-29-27(15-21)33-11-13-34(14-12-33)40(37,38)23-7-8-23;1-19(17-36-2)31-27-30-16-25-23(15-24(34(25)32-27)20-4-6-22(35)7-5-20)21-8-12-29-26(14-21)33-13-11-28(18-33)9-3-10-28;1-16-4-6-18(7-5-16)23-12-22(24-13-30-25(32-34(23)24)31-17(2)14-35-3)19-10-20-8-9-21(11-19)33(20)15-26(27,28)29/h9-10,15-17,19-20,22-23,36H,3-8,11-14,18H2,1-2H3,(H,31,32);8,12,14-16,19-20,22,35H,3-7,9-11,13,17-18H2,1-2H3,(H,31,32);10,12-13,16-18,20-21H,4-9,11,14-15H2,1-3H3,(H,31,32)/t2*19-,20?,22?;16?,17-,18?,20+,21-/m000/s1
• InChIKey: GNDTWZGBGXBZSD-KJWQYQSDSA-N
• XLogP: 13.16
• TPSA: 267.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.99
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 158306634) is 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCC5(CCC5)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(S(=O)(=O)C5CC5)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@H]4CC[C@@H](C3)N4CC(F)(F)F)cc(C3CCC(C)CC3)n2n1.

What is the InChIKey of 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is GNDTWZGBGXBZSD-KJWQYQSDSA-N. The full InChI is InChI=1S/C28H39N7O4S.C28H38N6O2.C26H36F3N5O/c1-19(18-39-2)31-28-30-17-26-24(16-25(35(26)32-28)20-3-5-22(36)6-4-20)21-9-10-29-27(15-21)33-11-13-34(14-12-33)40(37,38)23-7-8-23;1-19(17-36-2)31-27-30-16-25-23(15-24(34(25)32-27)20-4-6-22(35)7-5-20)21-8-12-29-26(14-21)33-13-11-28(18-33)9-3-10-28;1-16-4-6-18(7-5-16)23-12-22(24-13-30-25(32-34(23)24)31-17(2)14-35-3)19-10-20-8-9-21(11-19)33(20)15-26(27,28)29/h9-10,15-17,19-20,22-23,36H,3-8,11-14,18H2,1-2H3,(H,31,32);8,12,14-16,19-20,22,35H,3-7,9-11,13,17-18H2,1-2H3,(H,31,32);10,12-13,16-18,20-21H,4-9,11,14-15H2,1-3H3,(H,31,32)/t2*19-,20?,22?;16?,17-,18?,20+,21-/m000/s1.

What are the key properties of 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1551.99 g/mol, XLogP of 13.16, 23 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 158306634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).