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

C22H19F3N6OS — CID 118882559

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cscn1
InChIInChI=1S/C22H19F3N6OS/c23-11-4-14-15(7-26-19(14)16(24)5-11)20-27-8-17(25)21(31-20)29-12-2-1-3-13(6-12)30-22(32)18-9-33-10-28-18/h4-5,7-10,12-13,26H,1-3,6H2,(H,30,32)(H,27,29,31)/t12-,13+/m0/s1
InChIKeyAYWWTIYQHFOQOG-QWHCGFSZSA-N
MW472.50 g/mol
LogP4.65
Rot. Bonds5

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

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 118882559) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID118882559
Molecular FormulaC22H19F3N6OS
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cscn1
InChIInChI=1S/C22H19F3N6OS/c23-11-4-14-15(7-26-19(14)16(24)5-11)20-27-8-17(25)21(31-20)29-12-2-1-3-13(6-12)30-22(32)18-9-33-10-28-18/h4-5,7-10,12-13,26H,1-3,6H2,(H,30,32)(H,27,29,31)/t12-,13+/m0/s1
InChIKeyAYWWTIYQHFOQOG-QWHCGFSZSA-N
XLogP4.65
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.65
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]-1,3-thiazole-4-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]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 118882559) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-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]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cscn1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AYWWTIYQHFOQOG-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c23-11-4-14-15(7-26-19(14)16(24)5-11)20-27-8-17(25)21(31-20)29-12-2-1-3-13(6-12)30-22(32)18-9-33-10-28-18/h4-5,7-10,12-13,26H,1-3,6H2,(H,30,32)(H,27,29,31)/t12-,13+/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]-1,3-thiazole-4-carboxamide?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 4.65, 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]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118882559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).