(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol

C25H27ClF3N5O3 — CID 177073108

IUPAC(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)n1c([C@@H]2CCC(F)(F)C2)nc2c(F)cc(-c3nc(NC4C[C@@H]5OC[C@@H](O5)[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C25H27ClF3N5O3/c1-11(2)34-17-6-13(5-15(27)21(17)32-23(34)12-3-4-25(28,29)8-12)20-14(26)9-30-24(33-20)31-16-7-19-36-10-18(37-19)22(16)35/h5-6,9,11-12,16,18-19,22,35H,3-4,7-8,10H2,1-2H3,(H,30,31,33)/t12-,16?,18-,19-,22+/m1/s1
InChIKeyDSEHYPZFCROMLW-RKWQLHMDSA-N
MW537.97 g/mol
LogP5.06
Rot. Bonds5

About (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 177073108) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID177073108
Molecular FormulaC25H27ClF3N5O3
Molecular Weight537.97 g/mol
Exact Mass537.18
IUPAC Name(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)n1c([C@@H]2CCC(F)(F)C2)nc2c(F)cc(-c3nc(NC4C[C@@H]5OC[C@@H](O5)[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C25H27ClF3N5O3/c1-11(2)34-17-6-13(5-15(27)21(17)32-23(34)12-3-4-25(28,29)8-12)20-14(26)9-30-24(33-20)31-16-7-19-36-10-18(37-19)22(16)35/h5-6,9,11-12,16,18-19,22,35H,3-4,7-8,10H2,1-2H3,(H,30,31,33)/t12-,16?,18-,19-,22+/m1/s1
InChIKeyDSEHYPZFCROMLW-RKWQLHMDSA-N
XLogP5.06
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

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Related Compounds

(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828
(1S,2S,5S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4,4-dideuterio-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073077
(2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol
CID 176685716
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 177073251
2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide
CID 176685752
(1S,2S,4S,5S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4,7,7-trideuterio-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073232
(1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073143
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
(1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol
CID 171660798
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 176685576

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 177073108) is (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol is CC(C)n1c([C@@H]2CCC(F)(F)C2)nc2c(F)cc(-c3nc(NC4C[C@@H]5OC[C@@H](O5)[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is DSEHYPZFCROMLW-RKWQLHMDSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3/c1-11(2)34-17-6-13(5-15(27)21(17)32-23(34)12-3-4-25(28,29)8-12)20-14(26)9-30-24(33-20)31-16-7-19-36-10-18(37-19)22(16)35/h5-6,9,11-12,16,18-19,22,35H,3-4,7-8,10H2,1-2H3,(H,30,31,33)/t12-,16?,18-,19-,22+/m1/s1.
What are the key properties of (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 537.97 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 177073108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).