N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide

C24H24F3N7O2 — CID 130303820

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cn(CCO)cn1
InChIInChI=1S/C24H24F3N7O2/c25-13-6-16-17(9-28-21(16)18(26)7-13)22-29-10-19(27)23(33-22)31-14-2-1-3-15(8-14)32-24(36)20-11-34(4-5-35)12-30-20/h6-7,9-12,14-15,28,35H,1-5,8H2,(H,32,36)(H,29,31,33)/t14-,15+/m0/s1
InChIKeyJNACZRPXQWFBBM-LSDHHAIUSA-N
MW499.50 g/mol
LogP3.38
Rot. Bonds7

About N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide (PubChem CID 130303820) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide
PubChem CID130303820
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cn(CCO)cn1
InChIInChI=1S/C24H24F3N7O2/c25-13-6-16-17(9-28-21(16)18(26)7-13)22-29-10-19(27)23(33-22)31-14-2-1-3-15(8-14)32-24(36)20-11-34(4-5-35)12-30-20/h6-7,9-12,14-15,28,35H,1-5,8H2,(H,32,36)(H,29,31,33)/t14-,15+/m0/s1
InChIKeyJNACZRPXQWFBBM-LSDHHAIUSA-N
XLogP3.38
TPSA120.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide (CID 130303820) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cn(CCO)cn1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide?
The InChIKey is JNACZRPXQWFBBM-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c25-13-6-16-17(9-28-21(16)18(26)7-13)22-29-10-19(27)23(33-22)31-14-2-1-3-15(8-14)32-24(36)20-11-34(4-5-35)12-30-20/h6-7,9-12,14-15,28,35H,1-5,8H2,(H,32,36)(H,29,31,33)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide is sourced from PubChem (CID 130303820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).