N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H21F3N4OS — CID 59455739

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1F
InChIInChI=1S/C22H21F3N4OS/c1-11-7-12(8-16(26)20(11)25)13-5-6-27-9-17(13)28-21(30)18-10-31-22(29-18)19-14(23)3-2-4-15(19)24/h2-6,9-12,16,20H,7-8,26H2,1H3,(H,28,30)/t11-,12+,16+,20-/m0/s1
InChIKeyWSTRRKGONYVANU-LBOSBVAVSA-N
MW446.50 g/mol
LogP4.91
Rot. Bonds4

About N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455739) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455739
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1F
InChIInChI=1S/C22H21F3N4OS/c1-11-7-12(8-16(26)20(11)25)13-5-6-27-9-17(13)28-21(30)18-10-31-22(29-18)19-14(23)3-2-4-15(19)24/h2-6,9-12,16,20H,7-8,26H2,1H3,(H,28,30)/t11-,12+,16+,20-/m0/s1
InChIKeyWSTRRKGONYVANU-LBOSBVAVSA-N
XLogP4.91
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 59455739) is N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1F.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WSTRRKGONYVANU-LBOSBVAVSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-11-7-12(8-16(26)20(11)25)13-5-6-27-9-17(13)28-21(30)18-10-31-22(29-18)19-14(23)3-2-4-15(19)24/h2-6,9-12,16,20H,7-8,26H2,1H3,(H,28,30)/t11-,12+,16+,20-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).