N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide

C27H29FN4O4 — CID 66991452

IUPACN-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide
SMILESC[C@@](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(F)c3)c2)o1)(C(N)=O)C1CCCCC1
InChIInChI=1S/C27H29FN4O4/c1-27(26(29)35,20-8-3-2-4-9-20)32-25(34)22-11-10-21(36-22)18-7-5-6-17(14-18)16-31-24(33)19-12-13-30-23(28)15-19/h5-7,10-15,20H,2-4,8-9,16H2,1H3,(H2,29,35)(H,31,33)(H,32,34)/t27-/m0/s1
InChIKeySOEHJAJOQLMUNQ-MHZLTWQESA-N
MW492.55 g/mol
LogP3.96
Rot. Bonds8

About N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide

N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide (PubChem CID 66991452) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide
PubChem CID66991452
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide
SMILESC[C@@](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(F)c3)c2)o1)(C(N)=O)C1CCCCC1
InChIInChI=1S/C27H29FN4O4/c1-27(26(29)35,20-8-3-2-4-9-20)32-25(34)22-11-10-21(36-22)18-7-5-6-17(14-18)16-31-24(33)19-12-13-30-23(28)15-19/h5-7,10-15,20H,2-4,8-9,16H2,1H3,(H2,29,35)(H,31,33)(H,32,34)/t27-/m0/s1
InChIKeySOEHJAJOQLMUNQ-MHZLTWQESA-N
XLogP3.96
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[(3-nitrophenyl)methyl]pyridine-4-carboxamide
CID 62308259
2-fluoro-N-[(2-methylcyclohexyl)methyl]pyridine-4-carboxamide
CID 55011733
(2S)-2-amino-2-cyclohexyl-N-methylacetamide;5-[3-(aminomethyl)phenyl]-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide;5-bromo-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide;5-bromofuran-2-carboxylic acid;tert-butyl N-[[3-[5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]carbamate;N-[[3-[5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid
CID 161396615
N-[[3-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]pyrimidine-4-carboxamide
CID 70227282
N-[[3-[5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyridine-4-carboxamide
CID 91345166
5-[3-[(cyclohexanecarbonylamino)methyl]phenyl]-N-[2-(methylamino)-2-oxoethyl]furan-2-carboxamide;propane
CID 143994876
2-fluoro-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
CID 55014520
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluoropyridine-4-carboxamide
CID 62537287
N-[[3-[5-[[1-cyclohexyl-2-(methylamino)ethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 90996167
5-(3-hydroxyphenyl)-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 142532375
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide
CID 58277842
N-cyclohexyl-2-fluoropyridine-4-carboxamide
CID 59355741

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide (CID 66991452) is N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide is C[C@@](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(F)c3)c2)o1)(C(N)=O)C1CCCCC1.
What is the InChIKey of N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide?
The InChIKey is SOEHJAJOQLMUNQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-27(26(29)35,20-8-3-2-4-9-20)32-25(34)22-11-10-21(36-22)18-7-5-6-17(14-18)16-31-24(33)19-12-13-30-23(28)15-19/h5-7,10-15,20H,2-4,8-9,16H2,1H3,(H2,29,35)(H,31,33)(H,32,34)/t27-/m0/s1.
What are the key properties of N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide?
N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[[(2S)-1-amino-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 66991452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).