4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C73H91F8N15O6S — CID 158968693

About 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158968693) has the molecular formula C73H91F8N15O6S and a molecular weight of 1458.68 g/mol. Its IUPAC name is 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 158968693
• Molecular Formula: C73H91F8N15O6S
• Molecular Weight: 1458.68 g/mol
• Exact Mass: 1457.69
• IUPAC Name: 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: C=S(C)(=O)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)cn1.CC(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CN(CC(C)(F)F)C4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C25H35F2N7O2.C24H29F3N4O2S.C24H27F3N4O2/c1-16(14-36-3)30-24-28-10-23-21(8-22(34(23)31-24)17-4-6-20(35)7-5-17)18-9-29-33(11-18)19-12-32(13-19)15-25(2,26)27;1-15(12-24(25,26)27)10-22-28-14-21-19(17-6-9-23(29-13-17)34(2,3)33)11-20(31(21)30-22)16-4-7-18(32)8-5-16;1-14(10-24(25,26)27)7-23-29-13-22-20(18-8-17(15(2)32)11-28-12-18)9-21(31(22)30-23)16-3-5-19(33)6-4-16/h8-11,16-17,19-20,35H,4-7,12-15H2,1-3H3,(H,30,31);6,9,11,13-16,18,32H,2,4-5,7-8,10,12H2,1,3H3;8-9,11-14,16,19,33H,3-7,10H2,1-2H3/t16-,17?,20?;15-,16?,18?,34?;14-,16?,19?/m011/s1
• InChIKey: JNNMCZZSQKZARU-RJNMUWBXSA-N
• XLogP: 13.36
• TPSA: 253.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.68
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158968693) is 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C=S(C)(=O)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)cn1.CC(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CN(CC(C)(F)F)C4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is JNNMCZZSQKZARU-RJNMUWBXSA-N. The full InChI is InChI=1S/C25H35F2N7O2.C24H29F3N4O2S.C24H27F3N4O2/c1-16(14-36-3)30-24-28-10-23-21(8-22(34(23)31-24)17-4-6-20(35)7-5-17)18-9-29-33(11-18)19-12-32(13-19)15-25(2,26)27;1-15(12-24(25,26)27)10-22-28-14-21-19(17-6-9-23(29-13-17)34(2,3)33)11-20(31(21)30-22)16-4-7-18(32)8-5-16;1-14(10-24(25,26)27)7-23-29-13-22-20(18-8-17(15(2)32)11-28-12-18)9-21(31(22)30-23)16-3-5-19(33)6-4-16/h8-11,16-17,19-20,35H,4-7,12-15H2,1-3H3,(H,30,31);6,9,11,13-16,18,32H,2,4-5,7-8,10,12H2,1,3H3;8-9,11-14,16,19,33H,3-7,10H2,1-2H3/t16-,17?,20?;15-,16?,18?,34?;14-,16?,19?/m011/s1.

What are the key properties of 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1458.68 g/mol, XLogP of 13.36, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-[1-(2,2-difluoropropyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[5-[7-(4-hydroxycyclohexyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[5-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158968693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).