trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid

C20H20ClFN4O2 — CID 147703383

IUPACtrans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCC[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H20ClFN4O2/c1-20(19(27)28)5-3-2-4-11(20)6-16-15(22)10-25-18(26-16)14-9-24-17-13(14)7-12(21)8-23-17/h7-11H,2-6H2,1H3,(H,23,24)(H,27,28)/t11-,20+/m1/s1
InChIKeyGTHJMUWEPMUIPY-GIPWTMENSA-N
MW402.86 g/mol
LogP4.64
Rot. Bonds4

About trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 147703383) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID147703383
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Nametrans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCC[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H20ClFN4O2/c1-20(19(27)28)5-3-2-4-11(20)6-16-15(22)10-25-18(26-16)14-9-24-17-13(14)7-12(21)8-23-17/h7-11H,2-6H2,1H3,(H,23,24)(H,27,28)/t11-,20+/m1/s1
InChIKeyGTHJMUWEPMUIPY-GIPWTMENSA-N
XLogP4.64
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
cis-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68007079
(1S,2S)-2-(2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 68007420
cis-(1S,2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68101827
(1R,2S,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 90161819
trans-(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-(2-methoxyethyl)cyclohexane-1-carboxylic acid
CID 118708565
(1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 118708566
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride
CID 155554928
(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid
CID 71251245
(R)-3-(2-(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)-4,4-dimethylpentanoic acid
CID 71251343
(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71511259
3-(5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-ylamino)-3-(1-methylcyclohexyl)propanoic acid
CID 71511508

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid (CID 147703383) is trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid is C[C@]1(C(=O)O)CCCC[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is GTHJMUWEPMUIPY-GIPWTMENSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-20(19(27)28)5-3-2-4-11(20)6-16-15(22)10-25-18(26-16)14-9-24-17-13(14)7-12(21)8-23-17/h7-11H,2-6H2,1H3,(H,23,24)(H,27,28)/t11-,20+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 402.86 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 147703383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).