5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide

C20H28FI2N3O — CID 89217428

IUPAC5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1(CI)C=CC=CC1C(CC(C)C)[C@H](C)I
InChIInChI=1S/C20H28FI2N3O/c1-12(2)10-15(13(3)23)16-8-6-7-9-20(16,11-22)24-19(27)17-14(4)25-26(5)18(17)21/h6-9,12-13,15-16H,10-11H2,1-5H3,(H,24,27)/t13-,15?,16?,20?/m0/s1
InChIKeyAVJXAZHDEQOJLY-FBPHCRGOSA-N
MW599.27 g/mol
LogP5.00
Rot. Bonds7

About 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide

5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 89217428) has the molecular formula C20H28FI2N3O and a molecular weight of 599.27 g/mol. Its IUPAC name is 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID89217428
Molecular FormulaC20H28FI2N3O
Molecular Weight599.27 g/mol
Exact Mass599.03
IUPAC Name5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1(CI)C=CC=CC1C(CC(C)C)[C@H](C)I
InChIInChI=1S/C20H28FI2N3O/c1-12(2)10-15(13(3)23)16-8-6-7-9-20(16,11-22)24-19(27)17-14(4)25-26(5)18(17)21/h6-9,12-13,15-16H,10-11H2,1-5H3,(H,24,27)/t13-,15?,16?,20?/m0/s1
InChIKeyAVJXAZHDEQOJLY-FBPHCRGOSA-N
XLogP5.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.27
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide (CID 89217428) is 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)NC1(CI)C=CC=CC1C(CC(C)C)[C@H](C)I.
What is the InChIKey of 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is AVJXAZHDEQOJLY-FBPHCRGOSA-N. The full InChI is InChI=1S/C20H28FI2N3O/c1-12(2)10-15(13(3)23)16-8-6-7-9-20(16,11-22)24-19(27)17-14(4)25-26(5)18(17)21/h6-9,12-13,15-16H,10-11H2,1-5H3,(H,24,27)/t13-,15?,16?,20?/m0/s1.
What are the key properties of 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide?
5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 599.27 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 89217428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).