(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide

C17H24F3N7O3S — CID 20690395

IUPAC(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2[C@@H]1C[C@H](C(N)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24F3N7O3S/c1-2-3-5-22-14-10-15(24-16(23-14)31-6-4-17(18,19)20)27(26-25-10)9-7-8(13(21)30)11(28)12(9)29/h8-9,11-12,28-29H,2-7H2,1H3,(H2,21,30)(H,22,23,24)/t8-,9+,11+,12-/m0/s1
InChIKeyOBADPNFOGGZODM-SPFNVWMYSA-N
MW463.49 g/mol
LogP1.25
Rot. Bonds9

About (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide

(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide (PubChem CID 20690395) has the molecular formula C17H24F3N7O3S and a molecular weight of 463.49 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
PubChem CID20690395
Molecular FormulaC17H24F3N7O3S
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2[C@@H]1C[C@H](C(N)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24F3N7O3S/c1-2-3-5-22-14-10-15(24-16(23-14)31-6-4-17(18,19)20)27(26-25-10)9-7-8(13(21)30)11(28)12(9)29/h8-9,11-12,28-29H,2-7H2,1H3,(H2,21,30)(H,22,23,24)/t8-,9+,11+,12-/m0/s1
InChIKeyOBADPNFOGGZODM-SPFNVWMYSA-N
XLogP1.25
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide (CID 20690395) is (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide is CCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2[C@@H]1C[C@H](C(N)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?
The InChIKey is OBADPNFOGGZODM-SPFNVWMYSA-N. The full InChI is InChI=1S/C17H24F3N7O3S/c1-2-3-5-22-14-10-15(24-16(23-14)31-6-4-17(18,19)20)27(26-25-10)9-7-8(13(21)30)11(28)12(9)29/h8-9,11-12,28-29H,2-7H2,1H3,(H2,21,30)(H,22,23,24)/t8-,9+,11+,12-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide?
(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 1.25, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 20690395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).