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

C23H21F3N6O2 — CID 118882546

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)on1
InChIInChI=1S/C23H21F3N6O2/c1-11-5-19(34-32-11)23(33)30-14-4-2-3-13(8-14)29-22-18(26)10-28-21(31-22)16-9-27-20-15(16)6-12(24)7-17(20)25/h5-7,9-10,13-14,27H,2-4,8H2,1H3,(H,30,33)(H,28,29,31)/t13-,14+/m0/s1
InChIKeyRWERXDIGMZIUNM-UONOGXRCSA-N
MW470.46 g/mol
LogP4.49
Rot. Bonds5

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

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 118882546) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID118882546
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)on1
InChIInChI=1S/C23H21F3N6O2/c1-11-5-19(34-32-11)23(33)30-14-4-2-3-13(8-14)29-22-18(26)10-28-21(31-22)16-9-27-20-15(16)6-12(24)7-17(20)25/h5-7,9-10,13-14,27H,2-4,8H2,1H3,(H,30,33)(H,28,29,31)/t13-,14+/m0/s1
InChIKeyRWERXDIGMZIUNM-UONOGXRCSA-N
XLogP4.49
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide with MolForge

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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]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 118882546) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-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]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)on1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is RWERXDIGMZIUNM-UONOGXRCSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-11-5-19(34-32-11)23(33)30-14-4-2-3-13(8-14)29-22-18(26)10-28-21(31-22)16-9-27-20-15(16)6-12(24)7-17(20)25/h5-7,9-10,13-14,27H,2-4,8H2,1H3,(H,30,33)(H,28,29,31)/t13-,14+/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]-3-methyl-1,2-oxazole-5-carboxamide?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 118882546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).