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

C21H23ClFN5O3 — CID 118708565

IUPACtrans-(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
SMILESCOCC[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C21H23ClFN5O3/c1-31-7-6-21(20(29)30)5-3-2-4-16(21)27-19-15(23)11-26-18(28-19)14-10-25-17-13(14)8-12(22)9-24-17/h8-11,16H,2-7H2,1H3,(H,24,25)(H,29,30)(H,26,27,28)/t16-,21+/m0/s1
InChIKeyGTZMJRZFMBVKRE-HRAATJIYSA-N
MW447.90 g/mol
LogP4.27
Rot. Bonds7

About 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

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 (PubChem CID 118708565) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID118708565
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Nametrans-(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
SMILESCOCC[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C21H23ClFN5O3/c1-31-7-6-21(20(29)30)5-3-2-4-16(21)27-19-15(23)11-26-18(28-19)14-10-25-17-13(14)8-12(22)9-24-17/h8-11,16H,2-7H2,1H3,(H,24,25)(H,29,30)(H,26,27,28)/t16-,21+/m0/s1
InChIKeyGTZMJRZFMBVKRE-HRAATJIYSA-N
XLogP4.27
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 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?
The InChIKey is GTZMJRZFMBVKRE-HRAATJIYSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-31-7-6-21(20(29)30)5-3-2-4-16(21)27-19-15(23)11-26-18(28-19)14-10-25-17-13(14)8-12(22)9-24-17/h8-11,16H,2-7H2,1H3,(H,24,25)(H,29,30)(H,26,27,28)/t16-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.90 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118708565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).