methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride

C59H56Cl2F12N10O4 — CID 158477772

About methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride

methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride (PubChem CID 158477772) has the molecular formula C59H56Cl2F12N10O4 and a molecular weight of 1268.04 g/mol. Its IUPAC name is methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride.

Molecular Properties

• Compound Name: methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride
• PubChem CID: 158477772
• Molecular Formula: C59H56Cl2F12N10O4
• Molecular Weight: 1268.04 g/mol
• Exact Mass: 1266.37
• IUPAC Name: methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride
• SMILES: C.C[C@@H](Nc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@@H](O)[C@@H](O)C3)ncn1)c1ccc(C(F)(F)F)cc1.C[C@@H](Nc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@H](O)[C@H](O)C3)ncn1)c1ccc(C(F)(F)F)cc1.Cl.Cl
• InChI: InChI=1S/2C29H25F6N5O2.CH4.2ClH/c2*1-15(16-5-7-18(8-6-16)28(30,31)32)38-27-19(9-10-25(40-27)29(33,34)35)22-13-26(37-14-36-22)39-21-4-2-3-17-11-23(41)24(42)12-20(17)21;;;/h2*2-10,13-15,23-24,41-42H,11-12H2,1H3,(H,38,40)(H,36,37,39);1H4;2*1H/t15-,23+,24-;15-,23-,24+;;;/m11.../s1
• InChIKey: PEESRJKETWGCHH-HEMYADJBSA-N
• XLogP: 14.11
• TPSA: 206.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.04
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride?

The IUPAC name of methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride (CID 158477772) is methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride.

What is the SMILES notation for methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride?

The canonical SMILES for methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride is C.C[C@@H](Nc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@@H](O)[C@@H](O)C3)ncn1)c1ccc(C(F)(F)F)cc1.C[C@@H](Nc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@H](O)[C@H](O)C3)ncn1)c1ccc(C(F)(F)F)cc1.Cl.Cl.

What is the InChIKey of methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride?

The InChIKey is PEESRJKETWGCHH-HEMYADJBSA-N. The full InChI is InChI=1S/2C29H25F6N5O2.CH4.2ClH/c2*1-15(16-5-7-18(8-6-16)28(30,31)32)38-27-19(9-10-25(40-27)29(33,34)35)22-13-26(37-14-36-22)39-21-4-2-3-17-11-23(41)24(42)12-20(17)21;;;/h2*2-10,13-15,23-24,41-42H,11-12H2,1H3,(H,38,40)(H,36,37,39);1H4;2*1H/t15-,23+,24-;15-,23-,24+;;;/m11.../s1.

What are the key properties of methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride?

methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride has a molecular weight of 1268.04 g/mol, XLogP of 14.11, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;(2R,3S)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol;dihydrochloride is sourced from PubChem (CID 158477772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).