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

C24H29F3N6O4S — CID 71607665

IUPAC(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(F)CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H29F3N6O4S/c1-2-5-38-24-29-22(28-16-7-13(16)11-3-4-14(26)15(27)6-11)19-23(30-24)33(32-31-19)17-8-18(21(36)20(17)35)37-10-12(25)9-34/h3-4,6,12-13,16-18,20-21,34-36H,2,5,7-10H2,1H3,(H,28,29,30)/t12?,13-,16+,17+,18-,20-,21+/m0/s1
InChIKeyHHSABBPRSZCGQD-HRXYOTLZSA-N
MW554.60 g/mol
LogP2.35
Rot. Bonds11

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

(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol (PubChem CID 71607665) has the molecular formula C24H29F3N6O4S and a molecular weight of 554.60 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol
PubChem CID71607665
Molecular FormulaC24H29F3N6O4S
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Name(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(F)CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H29F3N6O4S/c1-2-5-38-24-29-22(28-16-7-13(16)11-3-4-14(26)15(27)6-11)19-23(30-24)33(32-31-19)17-8-18(21(36)20(17)35)37-10-12(25)9-34/h3-4,6,12-13,16-18,20-21,34-36H,2,5,7-10H2,1H3,(H,28,29,30)/t12?,13-,16+,17+,18-,20-,21+/m0/s1
InChIKeyHHSABBPRSZCGQD-HRXYOTLZSA-N
XLogP2.35
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol (CID 71607665) is (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(F)CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol?
The InChIKey is HHSABBPRSZCGQD-HRXYOTLZSA-N. The full InChI is InChI=1S/C24H29F3N6O4S/c1-2-5-38-24-29-22(28-16-7-13(16)11-3-4-14(26)15(27)6-11)19-23(30-24)33(32-31-19)17-8-18(21(36)20(17)35)37-10-12(25)9-34/h3-4,6,12-13,16-18,20-21,34-36H,2,5,7-10H2,1H3,(H,28,29,30)/t12?,13-,16+,17+,18-,20-,21+/m0/s1.
What are the key properties of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol has a molecular weight of 554.60 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-fluoro-3-hydroxypropoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 71607665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).