N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide

C20H22F2N6O2 — CID 118708556

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIInChI=1S/C20H22F2N6O2/c1-30-10-17(29)26-12-3-2-4-13(6-12)27-20-16(22)9-25-19(28-20)15-8-24-18-14(15)5-11(21)7-23-18/h5,7-9,12-13H,2-4,6,10H2,1H3,(H,23,24)(H,26,29)(H,25,27,28)/t12-,13+/m1/s1
InChIKeyCEJXBPHBSKVDCT-OLZOCXBDSA-N
MW416.43 g/mol
LogP2.78
Rot. Bonds6

About N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide (PubChem CID 118708556) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
PubChem CID118708556
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIInChI=1S/C20H22F2N6O2/c1-30-10-17(29)26-12-3-2-4-13(6-12)27-20-16(22)9-25-19(28-20)15-8-24-18-14(15)5-11(21)7-23-18/h5,7-9,12-13H,2-4,6,10H2,1H3,(H,23,24)(H,26,29)(H,25,27,28)/t12-,13+/m1/s1
InChIKeyCEJXBPHBSKVDCT-OLZOCXBDSA-N
XLogP2.78
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide (CID 118708556) is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide?
The InChIKey is CEJXBPHBSKVDCT-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-30-10-17(29)26-12-3-2-4-13(6-12)27-20-16(22)9-25-19(28-20)15-8-24-18-14(15)5-11(21)7-23-18/h5,7-9,12-13H,2-4,6,10H2,1H3,(H,23,24)(H,26,29)(H,25,27,28)/t12-,13+/m1/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide?
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide has a molecular weight of 416.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide is sourced from PubChem (CID 118708556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).