(1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

C22H22ClF6N5O4 — CID 162587058

IUPAC(1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(OCC(F)(F)F)ccc1C#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@]1(O)CC[C@H](CO)[C@H]1O
InChIInChI=1S/C22H22ClF6N5O4/c1-11-12(3-5-15(31-11)38-10-22(27,28)29)2-4-14-17(23)32-19(30-9-21(24,25)26)33-18(14)34-20(37)7-6-13(8-35)16(20)36/h3,5,13,16,35-37H,6-10H2,1H3,(H2,30,32,33,34)/t13-,16-,20-/m1/s1
InChIKeyAGMYHCZJQPHBND-OWDMVUQNSA-N
MW569.89 g/mol
LogP3.01
Rot. Bonds7

About (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 162587058) has the molecular formula C22H22ClF6N5O4 and a molecular weight of 569.89 g/mol. Its IUPAC name is (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID162587058
Molecular FormulaC22H22ClF6N5O4
Molecular Weight569.89 g/mol
Exact Mass569.13
IUPAC Name(1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(OCC(F)(F)F)ccc1C#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@]1(O)CC[C@H](CO)[C@H]1O
InChIInChI=1S/C22H22ClF6N5O4/c1-11-12(3-5-15(31-11)38-10-22(27,28)29)2-4-14-17(23)32-19(30-9-21(24,25)26)33-18(14)34-20(37)7-6-13(8-35)16(20)36/h3,5,13,16,35-37H,6-10H2,1H3,(H2,30,32,33,34)/t13-,16-,20-/m1/s1
InChIKeyAGMYHCZJQPHBND-OWDMVUQNSA-N
XLogP3.01
TPSA132.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.89
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 162587058) is (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(OCC(F)(F)F)ccc1C#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@]1(O)CC[C@H](CO)[C@H]1O.
What is the InChIKey of (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is AGMYHCZJQPHBND-OWDMVUQNSA-N. The full InChI is InChI=1S/C22H22ClF6N5O4/c1-11-12(3-5-15(31-11)38-10-22(27,28)29)2-4-14-17(23)32-19(30-9-21(24,25)26)33-18(14)34-20(37)7-6-13(8-35)16(20)36/h3,5,13,16,35-37H,6-10H2,1H3,(H2,30,32,33,34)/t13-,16-,20-/m1/s1.
What are the key properties of (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 569.89 g/mol, XLogP of 3.01, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 162587058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).