(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

C29H25F6N5O2 — CID 58734209

IUPAC(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
SMILESC[C@@H](Nc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@@H](O)[C@@H](O)C3)ncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F6N5O2/c1-15(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/h2-10,13-15,23-24,41-42H,11-12H2,1H3,(H,38,40)(H,36,37,39)/t15-,23+,24-/m1/s1
InChIKeyJLIVCYSJDOLEAQ-ZNZBMKLDSA-N
MW589.54 g/mol
LogP6.31
Rot. Bonds6

About (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

(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 (PubChem CID 58734209) has the molecular formula C29H25F6N5O2 and a molecular weight of 589.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58734209
Molecular FormulaC29H25F6N5O2
Molecular Weight589.54 g/mol
Exact Mass589.19
IUPAC Name(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
SMILESC[C@@H](Nc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@@H](O)[C@@H](O)C3)ncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F6N5O2/c1-15(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/h2-10,13-15,23-24,41-42H,11-12H2,1H3,(H,38,40)(H,36,37,39)/t15-,23+,24-/m1/s1
InChIKeyJLIVCYSJDOLEAQ-ZNZBMKLDSA-N
XLogP6.31
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 58734209) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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.
What is the InChIKey of (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?
The InChIKey is JLIVCYSJDOLEAQ-ZNZBMKLDSA-N. The full InChI is InChI=1S/C29H25F6N5O2/c1-15(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/h2-10,13-15,23-24,41-42H,11-12H2,1H3,(H,38,40)(H,36,37,39)/t15-,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58734209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).