N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide

C25H29ClF2N6O — CID 170154183

IUPACN-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cn(-c2nc(NC3CCCCC3)ncc2C)cn1)C(F)c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H29ClF2N6O/c1-3-20(22(28)16-9-17(26)11-18(27)10-16)32-24(35)21-13-34(14-30-21)23-15(2)12-29-25(33-23)31-19-7-5-4-6-8-19/h9-14,19-20,22H,3-8H2,1-2H3,(H,32,35)(H,29,31,33)/t20-,22?/m1/s1
InChIKeyLXNGZWFBOHILHB-PSDZMVHGSA-N
MW503.00 g/mol
LogP5.73
Rot. Bonds8

About N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide

N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide (PubChem CID 170154183) has the molecular formula C25H29ClF2N6O and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
PubChem CID170154183
Molecular FormulaC25H29ClF2N6O
Molecular Weight503.00 g/mol
Exact Mass502.21
IUPAC NameN-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cn(-c2nc(NC3CCCCC3)ncc2C)cn1)C(F)c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H29ClF2N6O/c1-3-20(22(28)16-9-17(26)11-18(27)10-16)32-24(35)21-13-34(14-30-21)23-15(2)12-29-25(33-23)31-19-7-5-4-6-8-19/h9-14,19-20,22H,3-8H2,1-2H3,(H,32,35)(H,29,31,33)/t20-,22?/m1/s1
InChIKeyLXNGZWFBOHILHB-PSDZMVHGSA-N
XLogP5.73
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide with MolForge

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Related Compounds

Pf-3463275
CID 44156901
Asn-007
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide (CID 170154183) is N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide is CC[C@@H](NC(=O)c1cn(-c2nc(NC3CCCCC3)ncc2C)cn1)C(F)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The InChIKey is LXNGZWFBOHILHB-PSDZMVHGSA-N. The full InChI is InChI=1S/C25H29ClF2N6O/c1-3-20(22(28)16-9-17(26)11-18(27)10-16)32-24(35)21-13-34(14-30-21)23-15(2)12-29-25(33-23)31-19-7-5-4-6-8-19/h9-14,19-20,22H,3-8H2,1-2H3,(H,32,35)(H,29,31,33)/t20-,22?/m1/s1.
What are the key properties of N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 170154183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).