[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol

C45H44F6N16O7S2 — CID 118661682

About [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol

[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol (PubChem CID 118661682) has the molecular formula C45H44F6N16O7S2 and a molecular weight of 1099.07 g/mol. Its IUPAC name is [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol.

Molecular Properties

• Compound Name: [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol
• PubChem CID: 118661682
• Molecular Formula: C45H44F6N16O7S2
• Molecular Weight: 1099.07 g/mol
• Exact Mass: 1098.29
• IUPAC Name: [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol
• SMILES: CC(n1c(COC2CCCCO2)nc2cnc(N(c3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)C(O)c3nc4cnc(Nc5ccnc(-c6cnn(S(=O)(=O)C7CC7)c6)n5)cc4n3C(C)C(F)(F)F)cc21)C(F)(F)F
• InChI: InChI=1S/C45H44F6N16O7S2/c1-24(44(46,47)48)65-33-16-37(55-20-30(33)58-38(65)23-74-39-5-3-4-14-73-39)67(36-11-13-53-41(62-36)27-18-57-64(22-27)76(71,72)29-8-9-29)43(68)42-59-31-19-54-35(15-32(31)66(42)25(2)45(49,50)51)60-34-10-12-52-40(61-34)26-17-56-63(21-26)75(69,70)28-6-7-28/h10-13,15-22,24-25,28-29,39,43,68H,3-9,14,23H2,1-2H3,(H,52,54,60,61)
• InChIKey: WGFKGIXKFIJUED-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 270.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.07
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol?

The IUPAC name of [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol (CID 118661682) is [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol.

What is the SMILES notation for [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol?

The canonical SMILES for [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol is CC(n1c(COC2CCCCO2)nc2cnc(N(c3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)C(O)c3nc4cnc(Nc5ccnc(-c6cnn(S(=O)(=O)C7CC7)c6)n5)cc4n3C(C)C(F)(F)F)cc21)C(F)(F)F.

What is the InChIKey of [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol?

The InChIKey is WGFKGIXKFIJUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F6N16O7S2/c1-24(44(46,47)48)65-33-16-37(55-20-30(33)58-38(65)23-74-39-5-3-4-14-73-39)67(36-11-13-53-41(62-36)27-18-57-64(22-27)76(71,72)29-8-9-29)43(68)42-59-31-19-54-35(15-32(31)66(42)25(2)45(49,50)51)60-34-10-12-52-40(61-34)26-17-56-63(21-26)75(69,70)28-6-7-28/h10-13,15-22,24-25,28-29,39,43,68H,3-9,14,23H2,1-2H3,(H,52,54,60,61).

What are the key properties of [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol?

[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol has a molecular weight of 1099.07 g/mol, XLogP of 7.03, 17 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-[2-(oxan-2-yloxymethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]methanol is sourced from PubChem (CID 118661682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).