(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol

C28H28F4N6O4S2 — CID 90369013

IUPAC(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(NC2C[C@H](CS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C28H28F4N6O4S2/c1-13-20(26-37-22-19(43-26)8-9-33-21(22)14-2-3-14)25(38-27(35-13)34-12-28(30,31)32)36-18-10-15(23(39)24(18)40)11-44(41,42)17-6-4-16(29)5-7-17/h4-9,14-15,18,23-24,39-40H,2-3,10-12H2,1H3,(H2,34,35,36,38)/t15-,18?,23-,24+/m1/s1
InChIKeyHHKKXWAKVRTLJH-RFJJVSTRSA-N
MW652.70 g/mol
LogP4.44
Rot. Bonds9

About (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol

(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol (PubChem CID 90369013) has the molecular formula C28H28F4N6O4S2 and a molecular weight of 652.70 g/mol. Its IUPAC name is (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
PubChem CID90369013
Molecular FormulaC28H28F4N6O4S2
Molecular Weight652.70 g/mol
Exact Mass652.15
IUPAC Name(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(NC2C[C@H](CS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C28H28F4N6O4S2/c1-13-20(26-37-22-19(43-26)8-9-33-21(22)14-2-3-14)25(38-27(35-13)34-12-28(30,31)32)36-18-10-15(23(39)24(18)40)11-44(41,42)17-6-4-16(29)5-7-17/h4-9,14-15,18,23-24,39-40H,2-3,10-12H2,1H3,(H2,34,35,36,38)/t15-,18?,23-,24+/m1/s1
InChIKeyHHKKXWAKVRTLJH-RFJJVSTRSA-N
XLogP4.44
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol (CID 90369013) is (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(NC2C[C@H](CS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The InChIKey is HHKKXWAKVRTLJH-RFJJVSTRSA-N. The full InChI is InChI=1S/C28H28F4N6O4S2/c1-13-20(26-37-22-19(43-26)8-9-33-21(22)14-2-3-14)25(38-27(35-13)34-12-28(30,31)32)36-18-10-15(23(39)24(18)40)11-44(41,42)17-6-4-16(29)5-7-17/h4-9,14-15,18,23-24,39-40H,2-3,10-12H2,1H3,(H2,34,35,36,38)/t15-,18?,23-,24+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?
(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol has a molecular weight of 652.70 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 90369013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).