(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol

C23H28ClFN4O3 — CID 175991384

IUPAC(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol
SMILESCC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3cc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C23H28ClFN4O3/c1-12(2)29-18-8-13(7-16(25)21(18)28-22(29)23(3,4)31)14-9-20(26-10-15(14)24)27-17-5-6-32-11-19(17)30/h7-10,12,17,19,30-31H,5-6,11H2,1-4H3,(H,26,27)/t17-,19-/m1/s1
InChIKeyABUMZYNQFZIBNS-IEBWSBKVSA-N
MW462.95 g/mol
LogP4.26
Rot. Bonds5

About (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol

(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol (PubChem CID 175991384) has the molecular formula C23H28ClFN4O3 and a molecular weight of 462.95 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol
PubChem CID175991384
Molecular FormulaC23H28ClFN4O3
Molecular Weight462.95 g/mol
Exact Mass462.18
IUPAC Name(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol
SMILESCC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3cc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C23H28ClFN4O3/c1-12(2)29-18-8-13(7-16(25)21(18)28-22(29)23(3,4)31)14-9-20(26-10-15(14)24)27-17-5-6-32-11-19(17)30/h7-10,12,17,19,30-31H,5-6,11H2,1-4H3,(H,26,27)/t17-,19-/m1/s1
InChIKeyABUMZYNQFZIBNS-IEBWSBKVSA-N
XLogP4.26
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-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
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol
CID 146219856
(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
(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
(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
(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
2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol
CID 171659659
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol
CID 171661054
(3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
CID 171659810
2-[6-[5-chloro-2-[[(7R)-4-methylsulfonyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol
CID 171660604

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol (CID 175991384) is (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3cc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol?
The InChIKey is ABUMZYNQFZIBNS-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H28ClFN4O3/c1-12(2)29-18-8-13(7-16(25)21(18)28-22(29)23(3,4)31)14-9-20(26-10-15(14)24)27-17-5-6-32-11-19(17)30/h7-10,12,17,19,30-31H,5-6,11H2,1-4H3,(H,26,27)/t17-,19-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol?
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol has a molecular weight of 462.95 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol is sourced from PubChem (CID 175991384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).