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

C31H29F2N7O2 — CID 146326301

IUPAC5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide
SMILESCCOc1cccc(-c2cncc(C(=O)N[C@@H]3CCC[C@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)c1
InChIInChI=1S/C31H29F2N7O2/c1-2-42-24-8-3-5-18(10-24)19-9-20(14-34-13-19)31(41)39-23-7-4-6-22(12-23)38-30-27(33)17-37-29(40-30)26-16-36-28-25(26)11-21(32)15-35-28/h3,5,8-11,13-17,22-23H,2,4,6-7,12H2,1H3,(H,35,36)(H,39,41)(H,37,38,40)/t22-,23+/m0/s1
InChIKeyOIUSUOOSLDFLMZ-XZOQPEGZSA-N
MW569.62 g/mol
LogP5.91
Rot. Bonds8

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

5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146326301) has the molecular formula C31H29F2N7O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID146326301
Molecular FormulaC31H29F2N7O2
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Name5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide
SMILESCCOc1cccc(-c2cncc(C(=O)N[C@@H]3CCC[C@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)c1
InChIInChI=1S/C31H29F2N7O2/c1-2-42-24-8-3-5-18(10-24)19-9-20(14-34-13-19)31(41)39-23-7-4-6-22(12-23)38-30-27(33)17-37-29(40-30)26-16-36-28-25(26)11-21(32)15-35-28/h3,5,8-11,13-17,22-23H,2,4,6-7,12H2,1H3,(H,35,36)(H,39,41)(H,37,38,40)/t22-,23+/m0/s1
InChIKeyOIUSUOOSLDFLMZ-XZOQPEGZSA-N
XLogP5.91
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide (CID 146326301) is 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide is CCOc1cccc(-c2cncc(C(=O)N[C@@H]3CCC[C@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)c1.
What is the InChIKey of 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is OIUSUOOSLDFLMZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H29F2N7O2/c1-2-42-24-8-3-5-18(10-24)19-9-20(14-34-13-19)31(41)39-23-7-4-6-22(12-23)38-30-27(33)17-37-29(40-30)26-16-36-28-25(26)11-21(32)15-35-28/h3,5,8-11,13-17,22-23H,2,4,6-7,12H2,1H3,(H,35,36)(H,39,41)(H,37,38,40)/t22-,23+/m0/s1.
What are the key properties of 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide?
5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 569.62 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxyphenyl)-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146326301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).