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

C23H25F4N7O2 — CID 118708561

IUPACN-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(C(F)(F)F)cc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C23H25F4N7O2/c24-18-12-30-20(17-11-29-19-16(17)8-13(10-28-19)23(25,26)27)33-21(18)31-14-2-1-3-15(9-14)32-22(35)34-4-6-36-7-5-34/h8,10-12,14-15H,1-7,9H2,(H,28,29)(H,32,35)(H,30,31,33)/t14-,15+/m0/s1
InChIKeyQHVICFOQICXKJI-LSDHHAIUSA-N
MW507.49 g/mol
LogP3.94
Rot. Bonds4

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

N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (PubChem CID 118708561) has the molecular formula C23H25F4N7O2 and a molecular weight of 507.49 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
PubChem CID118708561
Molecular FormulaC23H25F4N7O2
Molecular Weight507.49 g/mol
Exact Mass507.20
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(C(F)(F)F)cc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C23H25F4N7O2/c24-18-12-30-20(17-11-29-19-16(17)8-13(10-28-19)23(25,26)27)33-21(18)31-14-2-1-3-15(9-14)32-22(35)34-4-6-36-7-5-34/h8,10-12,14-15H,1-7,9H2,(H,28,29)(H,32,35)(H,30,31,33)/t14-,15+/m0/s1
InChIKeyQHVICFOQICXKJI-LSDHHAIUSA-N
XLogP3.94
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (CID 118708561) is N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(C(F)(F)F)cc34)ncc2F)C1)N1CCOCC1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is QHVICFOQICXKJI-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H25F4N7O2/c24-18-12-30-20(17-11-29-19-16(17)8-13(10-28-19)23(25,26)27)33-21(18)31-14-2-1-3-15(9-14)32-22(35)34-4-6-36-7-5-34/h8,10-12,14-15H,1-7,9H2,(H,28,29)(H,32,35)(H,30,31,33)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 3.94, 4 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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 118708561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).