(1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

C23H27F3N6O4S — CID 71607632

IUPAC(1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@H]3F)c2n1
InChIInChI=1S/C23H27F3N6O4S/c1-2-7-37-23-28-21(27-14-9-11(14)10-3-4-12(24)13(25)8-10)16-22(29-23)32(31-30-16)17-15(26)20(36-6-5-33)19(35)18(17)34/h3-4,8,11,14-15,17-20,33-35H,2,5-7,9H2,1H3,(H,27,28,29)/t11-,14+,15-,17+,18-,19-,20-/m0/s1
InChIKeyADSXXBQAMBPANE-DFTGYOLMSA-N
MW540.57 g/mol
LogP1.96
Rot. Bonds10

About (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

(1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 71607632) has the molecular formula C23H27F3N6O4S and a molecular weight of 540.57 g/mol. Its IUPAC name is (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
PubChem CID71607632
Molecular FormulaC23H27F3N6O4S
Molecular Weight540.57 g/mol
Exact Mass540.18
IUPAC Name(1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@H]3F)c2n1
InChIInChI=1S/C23H27F3N6O4S/c1-2-7-37-23-28-21(27-14-9-11(14)10-3-4-12(24)13(25)8-10)16-22(29-23)32(31-30-16)17-15(26)20(36-6-5-33)19(35)18(17)34/h3-4,8,11,14-15,17-20,33-35H,2,5-7,9H2,1H3,(H,27,28,29)/t11-,14+,15-,17+,18-,19-,20-/m0/s1
InChIKeyADSXXBQAMBPANE-DFTGYOLMSA-N
XLogP1.96
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 71607632) is (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@H]3F)c2n1.
What is the InChIKey of (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The InChIKey is ADSXXBQAMBPANE-DFTGYOLMSA-N. The full InChI is InChI=1S/C23H27F3N6O4S/c1-2-7-37-23-28-21(27-14-9-11(14)10-3-4-12(24)13(25)8-10)16-22(29-23)32(31-30-16)17-15(26)20(36-6-5-33)19(35)18(17)34/h3-4,8,11,14-15,17-20,33-35H,2,5-7,9H2,1H3,(H,27,28,29)/t11-,14+,15-,17+,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
(1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 540.57 g/mol, XLogP of 1.96, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 71607632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).