4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

C25H23F4IN4O2 — CID 129305145

IUPAC4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@@H]2CCCC(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C25H23F4IN4O2/c26-16-6-15(7-17(30)9-16)21(12-35)34-24(36)18-4-3-13(8-19(18)27)22-23(31)32-11-20(33-22)14-2-1-5-25(28,29)10-14/h3-4,6-9,11,14,21,35H,1-2,5,10,12H2,(H2,31,32)(H,34,36)/t14-,21-/m1/s1
InChIKeyQRUPHSJRSKZETO-SPLOXXLWSA-N
MW614.38 g/mol
LogP5.36
Rot. Bonds6

About 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (PubChem CID 129305145) has the molecular formula C25H23F4IN4O2 and a molecular weight of 614.38 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
PubChem CID129305145
Molecular FormulaC25H23F4IN4O2
Molecular Weight614.38 g/mol
Exact Mass614.08
IUPAC Name4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@@H]2CCCC(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C25H23F4IN4O2/c26-16-6-15(7-17(30)9-16)21(12-35)34-24(36)18-4-3-13(8-19(18)27)22-23(31)32-11-20(33-22)14-2-1-5-25(28,29)10-14/h3-4,6-9,11,14,21,35H,1-2,5,10,12H2,(H2,31,32)(H,34,36)/t14-,21-/m1/s1
InChIKeyQRUPHSJRSKZETO-SPLOXXLWSA-N
XLogP5.36
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.38
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rineterkib
CID 118045847
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
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[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 71712053
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 71712056
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
CID 71712122
(3-Aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
CID 71712123
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-morpholino-methanone
CID 72711191
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 89761521
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 89761563
(4-Aminopiperidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
CID 89762550
4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide
CID 91755043
4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045216

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (CID 129305145) is 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is Nc1ncc([C@@H]2CCCC(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is QRUPHSJRSKZETO-SPLOXXLWSA-N. The full InChI is InChI=1S/C25H23F4IN4O2/c26-16-6-15(7-17(30)9-16)21(12-35)34-24(36)18-4-3-13(8-19(18)27)22-23(31)32-11-20(33-22)14-2-1-5-25(28,29)10-14/h3-4,6-9,11,14,21,35H,1-2,5,10,12H2,(H2,31,32)(H,34,36)/t14-,21-/m1/s1.
What are the key properties of 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 614.38 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 129305145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).