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

C23H22F2N6O2 — CID 118882917

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(F)cc2c(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccno5)C4)n3)c[nH]c12
InChIInChI=1S/C23H22F2N6O2/c1-12-7-13(24)8-16-17(10-26-20(12)16)21-27-11-18(25)22(31-21)29-14-3-2-4-15(9-14)30-23(32)19-5-6-28-33-19/h5-8,10-11,14-15,26H,2-4,9H2,1H3,(H,30,32)(H,27,29,31)/t14-,15+/m0/s1
InChIKeyDXZCQLGYXLFJJI-LSDHHAIUSA-N
MW452.47 g/mol
LogP4.35
Rot. Bonds5

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

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide (PubChem CID 118882917) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide
PubChem CID118882917
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(F)cc2c(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccno5)C4)n3)c[nH]c12
InChIInChI=1S/C23H22F2N6O2/c1-12-7-13(24)8-16-17(10-26-20(12)16)21-27-11-18(25)22(31-21)29-14-3-2-4-15(9-14)30-23(32)19-5-6-28-33-19/h5-8,10-11,14-15,26H,2-4,9H2,1H3,(H,30,32)(H,27,29,31)/t14-,15+/m0/s1
InChIKeyDXZCQLGYXLFJJI-LSDHHAIUSA-N
XLogP4.35
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide (CID 118882917) is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide is Cc1cc(F)cc2c(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccno5)C4)n3)c[nH]c12.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide?
The InChIKey is DXZCQLGYXLFJJI-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-12-7-13(24)8-16-17(10-26-20(12)16)21-27-11-18(25)22(31-21)29-14-3-2-4-15(9-14)30-23(32)19-5-6-28-33-19/h5-8,10-11,14-15,26H,2-4,9H2,1H3,(H,30,32)(H,27,29,31)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 4.35, 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-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 118882917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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