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

C22H24ClF6N5O4 — CID 89100699

IUPAC(1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCC1=NC(OCC(F)(F)F)=CCC1C#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H24ClF6N5O4/c1-10-11(3-5-15(31-10)38-9-22(27,28)29)2-4-13-18(23)33-20(30-8-21(24,25)26)34-19(13)32-14-6-12(7-35)16(36)17(14)37/h5,11-12,14,16-17,35-37H,3,6-9H2,1H3,(H2,30,32,33,34)/t11?,12-,14-,16-,17+/m1/s1
InChIKeyPEGISVQDFBBODY-FSJZIYEZSA-N
MW571.91 g/mol
LogP2.87
Rot. Bonds7

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

(1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 89100699) has the molecular formula C22H24ClF6N5O4 and a molecular weight of 571.91 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID89100699
Molecular FormulaC22H24ClF6N5O4
Molecular Weight571.91 g/mol
Exact Mass571.14
IUPAC Name(1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCC1=NC(OCC(F)(F)F)=CCC1C#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H24ClF6N5O4/c1-10-11(3-5-15(31-10)38-9-22(27,28)29)2-4-13-18(23)33-20(30-8-21(24,25)26)34-19(13)32-14-6-12(7-35)16(36)17(14)37/h5,11-12,14,16-17,35-37H,3,6-9H2,1H3,(H2,30,32,33,34)/t11?,12-,14-,16-,17+/m1/s1
InChIKeyPEGISVQDFBBODY-FSJZIYEZSA-N
XLogP2.87
TPSA132.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.91
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 89100699) is (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CC1=NC(OCC(F)(F)F)=CCC1C#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PEGISVQDFBBODY-FSJZIYEZSA-N. The full InChI is InChI=1S/C22H24ClF6N5O4/c1-10-11(3-5-15(31-10)38-9-22(27,28)29)2-4-13-18(23)33-20(30-8-21(24,25)26)34-19(13)32-14-6-12(7-35)16(36)17(14)37/h5,11-12,14,16-17,35-37H,3,6-9H2,1H3,(H2,30,32,33,34)/t11?,12-,14-,16-,17+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 571.91 g/mol, XLogP of 2.87, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydropyridin-3-yl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 89100699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).