(2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol

C27H35F3N8O3 — CID 138715384

About (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol

(2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol (PubChem CID 138715384) has the molecular formula C27H35F3N8O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol.

Molecular Properties

• Compound Name: (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
• PubChem CID: 138715384
• Molecular Formula: C27H35F3N8O3
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.28
• IUPAC Name: (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
• SMILES: CCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)C(C)(C)O)c1)nn2C1CCC(Oc2cn(C)nc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H35F3N8O3/c1-5-31-23-10-20-19(12-32-23)24(16-11-33-37(13-16)15-22(39)26(2,3)40)34-38(20)17-6-8-18(9-7-17)41-21-14-36(4)35-25(21)27(28,29)30/h10-14,17-18,22,39-40H,5-9,15H2,1-4H3,(H,31,32)/t17?,18?,22-/m1/s1
• InChIKey: XZIFXMZOXJQUDX-RWWKDMOOSA-N
• XLogP: 4.17
• TPSA: 128.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?

The IUPAC name of (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol (CID 138715384) is (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol.

What is the SMILES notation for (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?

The canonical SMILES for (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol is CCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)C(C)(C)O)c1)nn2C1CCC(Oc2cn(C)nc2C(F)(F)F)CC1.

What is the InChIKey of (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?

The InChIKey is XZIFXMZOXJQUDX-RWWKDMOOSA-N. The full InChI is InChI=1S/C27H35F3N8O3/c1-5-31-23-10-20-19(12-32-23)24(16-11-33-37(13-16)15-22(39)26(2,3)40)34-38(20)17-6-8-18(9-7-17)41-21-14-36(4)35-25(21)27(28,29)30/h10-14,17-18,22,39-40H,5-9,15H2,1-4H3,(H,31,32)/t17?,18?,22-/m1/s1.

What are the key properties of (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?

(2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol has a molecular weight of 576.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[6-(ethylamino)-1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 138715384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).